Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6448. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Mar-2014 ****************************************** %rwf=Part d.rwf %nosave %chk=H:\Physicial computational\d\Part d.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.80467 -0.00063 -1.31871 C 1.44189 -0.00145 -0.30571 H 0.8958 -1.27535 1.30846 H 1.36061 -2.12947 -0.22007 H 1.36122 2.12902 -0.21821 H 0.90007 1.27536 1.31062 C 1.07123 1.20847 0.25352 C 1.07742 -1.2078 0.25337 H -1.80369 0.00014 1.31907 C -1.44165 -0.00082 0.3058 H -0.90028 1.27552 -1.31083 H -1.36021 2.12959 0.21821 H -1.36158 -2.12882 0.22027 H -0.89753 -1.27518 -1.3087 C -1.07804 -1.20737 -0.25341 C -1.0707 1.20893 -0.25359 Add virtual bond connecting atoms C15 and C8 Dist= 4.18D+00. Add virtual bond connecting atoms C16 and C7 Dist= 4.16D+00. The following ModRedundant input section has been read: B 7 16 D B 8 15 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(2,7) 1.3835 estimate D2E/DX2 ! ! R3 R(2,8) 1.3787 estimate D2E/DX2 ! ! R4 R(3,8) 1.0727 estimate D2E/DX2 ! ! R5 R(4,8) 1.0742 estimate D2E/DX2 ! ! R6 R(5,7) 1.0743 estimate D2E/DX2 ! ! R7 R(6,7) 1.073 estimate D2E/DX2 ! ! R8 R(7,16) 2.2011 calc D2E/DXDY, step= 0.0026 ! ! R9 R(8,15) 2.2142 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(10,15) 1.3787 estimate D2E/DX2 ! ! R12 R(10,16) 1.3835 estimate D2E/DX2 ! ! R13 R(11,16) 1.0729 estimate D2E/DX2 ! ! R14 R(12,16) 1.0743 estimate D2E/DX2 ! ! R15 R(13,15) 1.0742 estimate D2E/DX2 ! ! R16 R(14,15) 1.0728 estimate D2E/DX2 ! ! A1 A(1,2,7) 118.048 estimate D2E/DX2 ! ! A2 A(1,2,8) 118.137 estimate D2E/DX2 ! ! A3 A(7,2,8) 122.0389 estimate D2E/DX2 ! ! A4 A(2,7,5) 119.9727 estimate D2E/DX2 ! ! A5 A(2,7,6) 119.703 estimate D2E/DX2 ! ! A6 A(2,7,16) 99.6581 estimate D2E/DX2 ! ! A7 A(5,7,6) 114.9781 estimate D2E/DX2 ! ! A8 A(5,7,16) 99.2845 estimate D2E/DX2 ! ! A9 A(6,7,16) 94.1138 estimate D2E/DX2 ! ! A10 A(2,8,3) 119.9147 estimate D2E/DX2 ! ! A11 A(2,8,4) 120.1566 estimate D2E/DX2 ! ! A12 A(2,8,15) 99.4602 estimate D2E/DX2 ! ! A13 A(3,8,4) 115.0946 estimate D2E/DX2 ! ! A14 A(3,8,15) 93.4577 estimate D2E/DX2 ! ! A15 A(4,8,15) 98.9707 estimate D2E/DX2 ! ! A16 A(9,10,15) 118.1314 estimate D2E/DX2 ! ! A17 A(9,10,16) 118.0475 estimate D2E/DX2 ! ! A18 A(15,10,16) 122.0414 estimate D2E/DX2 ! ! A19 A(8,15,10) 99.4437 estimate D2E/DX2 ! ! A20 A(8,15,13) 98.9666 estimate D2E/DX2 ! ! A21 A(8,15,14) 93.5167 estimate D2E/DX2 ! ! A22 A(10,15,13) 120.1489 estimate D2E/DX2 ! ! A23 A(10,15,14) 119.9152 estimate D2E/DX2 ! ! A24 A(13,15,14) 115.0861 estimate D2E/DX2 ! ! A25 A(7,16,10) 99.6473 estimate D2E/DX2 ! ! A26 A(7,16,11) 94.1559 estimate D2E/DX2 ! ! A27 A(7,16,12) 99.2791 estimate D2E/DX2 ! ! A28 A(10,16,11) 119.6876 estimate D2E/DX2 ! ! A29 A(10,16,12) 119.9704 estimate D2E/DX2 ! ! A30 A(11,16,12) 114.9846 estimate D2E/DX2 ! ! D1 D(1,2,7,5) -14.5552 estimate D2E/DX2 ! ! D2 D(1,2,7,6) -167.453 estimate D2E/DX2 ! ! D3 D(1,2,7,16) 92.1273 estimate D2E/DX2 ! ! D4 D(8,2,7,5) -179.0851 estimate D2E/DX2 ! ! D5 D(8,2,7,6) 28.0172 estimate D2E/DX2 ! ! D6 D(8,2,7,16) -72.4026 estimate D2E/DX2 ! ! D7 D(1,2,8,3) 168.1004 estimate D2E/DX2 ! ! D8 D(1,2,8,4) 13.9182 estimate D2E/DX2 ! ! D9 D(1,2,8,15) -92.3202 estimate D2E/DX2 ! ! D10 D(7,2,8,3) -27.3829 estimate D2E/DX2 ! ! D11 D(7,2,8,4) 178.4349 estimate D2E/DX2 ! ! D12 D(7,2,8,15) 72.1965 estimate D2E/DX2 ! ! D13 D(2,7,16,10) 54.9922 estimate D2E/DX2 ! ! D14 D(2,7,16,11) -66.0756 estimate D2E/DX2 ! ! D15 D(2,7,16,12) 177.7583 estimate D2E/DX2 ! ! D16 D(5,7,16,10) 177.7656 estimate D2E/DX2 ! ! D17 D(5,7,16,11) 56.6978 estimate D2E/DX2 ! ! D18 D(5,7,16,12) -59.4683 estimate D2E/DX2 ! ! D19 D(6,7,16,10) -66.0832 estimate D2E/DX2 ! ! D20 D(6,7,16,11) 172.849 estimate D2E/DX2 ! ! D21 D(6,7,16,12) 56.6828 estimate D2E/DX2 ! ! D22 D(2,8,15,10) -54.9693 estimate D2E/DX2 ! ! D23 D(2,8,15,13) -177.7684 estimate D2E/DX2 ! ! D24 D(2,8,15,14) 66.1448 estimate D2E/DX2 ! ! D25 D(3,8,15,10) 66.1335 estimate D2E/DX2 ! ! D26 D(3,8,15,13) -56.6655 estimate D2E/DX2 ! ! D27 D(3,8,15,14) -172.7523 estimate D2E/DX2 ! ! D28 D(4,8,15,10) -177.7825 estimate D2E/DX2 ! ! D29 D(4,8,15,13) 59.4184 estimate D2E/DX2 ! ! D30 D(4,8,15,14) -56.6684 estimate D2E/DX2 ! ! D31 D(9,10,15,8) -92.2821 estimate D2E/DX2 ! ! D32 D(9,10,15,13) 13.938 estimate D2E/DX2 ! ! D33 D(9,10,15,14) 168.0786 estimate D2E/DX2 ! ! D34 D(16,10,15,8) 72.2192 estimate D2E/DX2 ! ! D35 D(16,10,15,13) 178.4393 estimate D2E/DX2 ! ! D36 D(16,10,15,14) -27.4201 estimate D2E/DX2 ! ! D37 D(9,10,16,7) 92.0854 estimate D2E/DX2 ! ! D38 D(9,10,16,11) -167.4559 estimate D2E/DX2 ! ! D39 D(9,10,16,12) -14.5828 estimate D2E/DX2 ! ! D40 D(15,10,16,7) -72.4283 estimate D2E/DX2 ! ! D41 D(15,10,16,11) 28.0304 estimate D2E/DX2 ! ! D42 D(15,10,16,12) -179.0965 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.804665 -0.000627 -1.318706 2 6 0 1.441893 -0.001447 -0.305708 3 1 0 0.895801 -1.275346 1.308464 4 1 0 1.360609 -2.129469 -0.220069 5 1 0 1.361219 2.129017 -0.218210 6 1 0 0.900069 1.275365 1.310620 7 6 0 1.071230 1.208473 0.253518 8 6 0 1.077421 -1.207800 0.253373 9 1 0 -1.803688 0.000138 1.319067 10 6 0 -1.441654 -0.000821 0.305804 11 1 0 -0.900283 1.275517 -1.310826 12 1 0 -1.360208 2.129585 0.218208 13 1 0 -1.361578 -2.128815 0.220265 14 1 0 -0.897534 -1.275177 -1.308702 15 6 0 -1.078039 -1.207366 -0.253412 16 6 0 -1.070697 1.208930 -0.253594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075998 0.000000 3 H 3.058263 2.127577 0.000000 4 H 2.436424 2.131295 1.811626 0.000000 5 H 2.437852 2.133786 3.759925 4.258487 0.000000 6 H 3.059380 2.129868 2.550715 3.761383 1.810719 7 C 2.114649 1.383485 2.704264 3.383768 1.074255 8 C 2.111300 1.378658 1.072737 1.074159 3.381905 9 H 4.469683 3.629558 2.985668 4.113022 4.112418 10 C 3.630099 2.947675 2.844896 3.558141 3.559058 11 H 2.990878 2.850735 4.073512 4.230285 2.652672 12 H 4.112947 3.559151 4.227504 5.072916 2.756198 13 H 4.113723 3.558341 2.647328 2.757571 5.072970 14 H 2.987718 2.846279 3.172635 2.648424 4.228437 15 C 3.301675 2.794107 2.517960 2.607373 4.133119 16 C 3.296240 2.789415 3.532529 4.130046 2.600390 6 7 8 9 10 6 H 0.000000 7 C 1.072956 0.000000 8 C 2.704687 2.416281 0.000000 9 H 2.989411 3.295546 3.300850 0.000000 10 C 2.849907 2.789213 2.793794 1.075998 0.000000 11 H 3.180133 2.517644 3.539053 3.059259 2.129697 12 H 2.651775 2.600305 4.132967 2.437849 2.133761 13 H 4.229937 4.130031 2.607313 2.436241 2.131218 14 H 4.074001 3.533423 2.518942 3.058221 2.127599 15 C 3.538793 3.273013 2.214236 2.111237 1.378655 16 C 2.516962 2.201139 3.272921 2.114643 1.383485 11 12 13 14 15 11 H 0.000000 12 H 1.810775 0.000000 13 H 3.761185 4.258401 0.000000 14 H 2.550696 3.760043 1.811568 0.000000 15 C 2.704519 3.381905 1.074167 1.072762 0.000000 16 C 1.072946 1.074253 3.383740 2.704445 2.416306 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.804665 -0.000627 1.318706 2 6 0 -1.441893 -0.001447 0.305708 3 1 0 -0.895801 -1.275346 -1.308464 4 1 0 -1.360609 -2.129469 0.220069 5 1 0 -1.361219 2.129017 0.218210 6 1 0 -0.900069 1.275365 -1.310620 7 6 0 -1.071230 1.208473 -0.253518 8 6 0 -1.077421 -1.207800 -0.253373 9 1 0 1.803688 0.000138 -1.319067 10 6 0 1.441654 -0.000821 -0.305804 11 1 0 0.900283 1.275517 1.310826 12 1 0 1.360208 2.129585 -0.218208 13 1 0 1.361578 -2.128815 -0.220265 14 1 0 0.897534 -1.275177 1.308702 15 6 0 1.078039 -1.207366 0.253412 16 6 0 1.070697 1.208930 0.253594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5602755 3.6485419 2.3237722 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5447832604 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614874716 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17078 -11.17000 -11.16962 -11.16898 -11.15303 Alpha occ. eigenvalues -- -11.15301 -1.08916 -1.03972 -0.93954 -0.87974 Alpha occ. eigenvalues -- -0.75790 -0.74718 -0.65306 -0.63712 -0.60325 Alpha occ. eigenvalues -- -0.57913 -0.52963 -0.51281 -0.50407 -0.49592 Alpha occ. eigenvalues -- -0.47952 -0.30360 -0.29924 Alpha virt. eigenvalues -- 0.15625 0.16987 0.28184 0.28799 0.31330 Alpha virt. eigenvalues -- 0.31900 0.32719 0.32981 0.37690 0.38186 Alpha virt. eigenvalues -- 0.38741 0.38754 0.41743 0.53978 0.53997 Alpha virt. eigenvalues -- 0.58269 0.58680 0.87478 0.88073 0.88571 Alpha virt. eigenvalues -- 0.93195 0.98241 0.99732 1.06135 1.07136 Alpha virt. eigenvalues -- 1.07217 1.08300 1.11547 1.13290 1.18208 Alpha virt. eigenvalues -- 1.24198 1.30044 1.30361 1.31630 1.33907 Alpha virt. eigenvalues -- 1.34757 1.38101 1.40381 1.41049 1.43292 Alpha virt. eigenvalues -- 1.46199 1.51124 1.60756 1.64665 1.65733 Alpha virt. eigenvalues -- 1.75758 1.86050 1.97126 2.23084 2.26099 Alpha virt. eigenvalues -- 2.65727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.464019 0.405825 0.002195 -0.002133 -0.002129 0.002187 2 C 0.405825 5.271651 -0.051759 -0.046294 -0.046047 -0.051639 3 H 0.002195 -0.051759 0.469033 -0.023578 -0.000015 0.001808 4 H -0.002133 -0.046294 -0.023578 0.470570 -0.000058 -0.000016 5 H -0.002129 -0.046047 -0.000015 -0.000058 0.471271 -0.023634 6 H 0.002187 -0.051639 0.001808 -0.000016 -0.023634 0.470010 7 C -0.040746 0.437210 0.000559 0.003042 0.389582 0.396791 8 C -0.040952 0.445436 0.397418 0.389970 0.003060 0.000623 9 H 0.000003 0.000026 0.000262 -0.000007 -0.000007 0.000260 10 C 0.000025 -0.037909 -0.003706 0.000488 0.000505 -0.003604 11 H 0.000258 -0.003592 0.000002 -0.000005 -0.000230 0.000513 12 H -0.000007 0.000505 -0.000005 0.000000 -0.000035 -0.000231 13 H -0.000007 0.000487 -0.000240 -0.000048 0.000000 -0.000005 14 H 0.000261 -0.003691 0.000505 -0.000240 -0.000005 0.000002 15 C 0.000115 -0.035135 -0.011362 -0.006125 0.000123 0.000318 16 C 0.000144 -0.036012 0.000314 0.000119 -0.006724 -0.011759 7 8 9 10 11 12 1 H -0.040746 -0.040952 0.000003 0.000025 0.000258 -0.000007 2 C 0.437210 0.445436 0.000026 -0.037909 -0.003592 0.000505 3 H 0.000559 0.397418 0.000262 -0.003706 0.000002 -0.000005 4 H 0.003042 0.389970 -0.000007 0.000488 -0.000005 0.000000 5 H 0.389582 0.003060 -0.000007 0.000505 -0.000230 -0.000035 6 H 0.396791 0.000623 0.000260 -0.003604 0.000513 -0.000231 7 C 5.301832 -0.105702 0.000144 -0.036037 -0.011730 -0.006735 8 C -0.105702 5.301696 0.000116 -0.035180 0.000318 0.000123 9 H 0.000144 0.000116 0.464077 0.405825 0.002189 -0.002129 10 C -0.036037 -0.035180 0.405825 5.271732 -0.051663 -0.046052 11 H -0.011730 0.000318 0.002189 -0.051663 0.470018 -0.023627 12 H -0.006735 0.000123 -0.002129 -0.046052 -0.023627 0.471284 13 H 0.000119 -0.006134 -0.002137 -0.046310 -0.000016 -0.000058 14 H 0.000313 -0.011324 0.002196 -0.051749 0.001810 -0.000015 15 C -0.016738 0.090693 -0.040971 0.445446 0.000620 0.003061 16 C 0.102095 -0.016740 -0.040756 0.437197 0.396786 0.389581 13 14 15 16 1 H -0.000007 0.000261 0.000115 0.000144 2 C 0.000487 -0.003691 -0.035135 -0.036012 3 H -0.000240 0.000505 -0.011362 0.000314 4 H -0.000048 -0.000240 -0.006125 0.000119 5 H 0.000000 -0.000005 0.000123 -0.006724 6 H -0.000005 0.000002 0.000318 -0.011759 7 C 0.000119 0.000313 -0.016738 0.102095 8 C -0.006134 -0.011324 0.090693 -0.016740 9 H -0.002137 0.002196 -0.040971 -0.040756 10 C -0.046310 -0.051749 0.445446 0.437197 11 H -0.000016 0.001810 0.000620 0.396786 12 H -0.000058 -0.000015 0.003061 0.389581 13 H 0.470634 -0.023591 0.389965 0.003044 14 H -0.023591 0.469053 0.397398 0.000553 15 C 0.389965 0.397398 5.301746 -0.105712 16 C 0.003044 0.000553 -0.105712 5.301897 Mulliken charges: 1 1 H 0.210939 2 C -0.249061 3 H 0.218568 4 H 0.214315 5 H 0.214344 6 H 0.218375 7 C -0.413998 8 C -0.413423 9 H 0.210909 10 C -0.249009 11 H 0.218350 12 H 0.214341 13 H 0.214295 14 H 0.218523 15 C -0.413442 16 C -0.414026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.038121 7 C 0.018720 8 C 0.019460 10 C -0.038100 15 C 0.019376 16 C 0.018665 Electronic spatial extent (au): = 595.8222 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0009 Z= 0.0000 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9560 YY= -35.6214 ZZ= -36.5995 XY= -0.0021 XZ= -1.9028 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2304 YY= 3.1042 ZZ= 2.1261 XY= -0.0021 XZ= -1.9028 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0043 YYY= -0.1061 ZZZ= 0.0006 XYY= 0.0005 XXY= 0.1094 XXZ= 0.0083 XZZ= 0.0041 YZZ= -0.0113 YYZ= -0.0005 XYZ= 0.0226 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.6326 YYYY= -307.7993 ZZZZ= -87.1004 XXXY= -0.0152 XXXZ= -13.5992 YYYX= -0.0032 YYYZ= -0.0051 ZZZX= -2.5928 ZZZY= -0.0021 XXYY= -116.6456 XXZZ= -78.9936 YYZZ= -68.7570 XXYZ= -0.0023 YYXZ= -4.1353 ZZXY= -0.0023 N-N= 2.275447832604D+02 E-N=-9.933590776766D+02 KE= 2.311117780150D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000011877 0.000007455 -0.000002050 2 6 -0.000003412 -0.000088198 -0.000010459 3 1 -0.000008077 0.000013296 0.000000625 4 1 -0.000004649 0.000007203 0.000002792 5 1 0.000007203 -0.000008712 0.000004780 6 1 0.000043653 -0.000019044 0.000026795 7 6 -0.013131213 0.000059387 -0.003089580 8 6 -0.009622985 0.000027514 -0.002285023 9 1 0.000003370 0.000012010 0.000004484 10 6 0.000003306 -0.000080815 0.000023171 11 1 -0.000003225 0.000004857 -0.000033676 12 1 0.000001358 -0.000004366 -0.000008944 13 1 0.000016943 0.000006415 0.000002567 14 1 0.000063722 0.000026865 0.000017681 15 6 0.009562933 0.000016027 0.002261688 16 6 0.013082950 0.000020105 0.003085151 ------------------------------------------------------------------- Cartesian Forces: Max 0.013131213 RMS 0.003406717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013185428 RMS 0.001777339 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071873 RMS(Int)= 0.00014020 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.804081 -0.000548 -1.318778 2 6 0 1.441264 -0.001416 -0.305795 3 1 0 0.895642 -1.275365 1.308537 4 1 0 1.360819 -2.129466 -0.219877 5 1 0 1.359743 2.129021 -0.218586 6 1 0 0.898824 1.275345 1.310323 7 6 0 1.070033 1.208433 0.253230 8 6 0 1.077308 -1.207838 0.253453 9 1 0 -1.803104 0.000217 1.319138 10 6 0 -1.441025 -0.000790 0.305892 11 1 0 -0.899039 1.275497 -1.310528 12 1 0 -1.358732 2.129588 0.218584 13 1 0 -1.361788 -2.128812 0.220073 14 1 0 -0.897376 -1.275196 -1.308775 15 6 0 -1.077927 -1.207403 -0.253491 16 6 0 -1.069500 1.208890 -0.253306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075998 0.000000 3 H 3.058301 2.127609 0.000000 4 H 2.436464 2.131302 1.811609 0.000000 5 H 2.437811 2.133779 3.759965 4.258487 0.000000 6 H 3.059340 2.129835 2.550713 3.761341 1.810738 7 C 2.114632 1.383495 2.704319 3.383778 1.074255 8 C 2.111316 1.378650 1.072737 1.074159 3.381895 9 H 4.468824 3.628545 2.985039 4.112727 4.110962 10 C 3.629086 2.946481 2.844267 3.557811 3.557453 11 H 2.989183 2.849037 4.072748 4.229686 2.650082 12 H 4.111490 3.557546 4.226572 5.072252 2.753403 13 H 4.113429 3.558012 2.647473 2.757923 5.072306 14 H 2.987089 2.845649 3.172576 2.648569 4.227504 15 C 3.301107 2.793468 2.517842 2.607453 4.132212 16 C 3.294759 2.787747 3.531665 4.129429 2.597897 6 7 8 9 10 6 H 0.000000 7 C 1.072956 0.000000 8 C 2.704630 2.416282 0.000000 9 H 2.987716 3.294065 3.300282 0.000000 10 C 2.848209 2.787545 2.793155 1.075998 0.000000 11 H 3.178234 2.515369 3.538210 3.059219 2.129664 12 H 2.649186 2.597812 4.132060 2.437808 2.133753 13 H 4.229337 4.129413 2.607393 2.436282 2.131225 14 H 4.073238 3.532559 2.518823 3.058259 2.127631 15 C 3.537951 3.272119 2.214053 2.111254 1.378646 16 C 2.514687 2.198677 3.272027 2.114627 1.383495 11 12 13 14 15 11 H 0.000000 12 H 1.810794 0.000000 13 H 3.761142 4.258401 0.000000 14 H 2.550694 3.760084 1.811550 0.000000 15 C 2.704463 3.381895 1.074167 1.072762 0.000000 16 C 1.072946 1.074253 3.383751 2.704501 2.416307 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.804081 -0.000540 1.318778 2 6 0 -1.441264 -0.001408 0.305795 3 1 0 -0.895641 -1.275357 -1.308537 4 1 0 -1.360816 -2.129458 0.219877 5 1 0 -1.359746 2.129029 0.218586 6 1 0 -0.898826 1.275353 -1.310323 7 6 0 -1.070035 1.208442 -0.253230 8 6 0 -1.077307 -1.207829 -0.253453 9 1 0 1.803104 0.000230 -1.319138 10 6 0 1.441025 -0.000778 -0.305892 11 1 0 0.899037 1.275508 1.310528 12 1 0 1.358729 2.129600 -0.218584 13 1 0 1.361791 -2.128800 -0.220073 14 1 0 0.897378 -1.275185 1.308775 15 6 0 1.077928 -1.207391 0.253491 16 6 0 1.069498 1.208901 0.253306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5603464 3.6519437 2.3251362 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5840589483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computational\d\Part d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000013 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614940463 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000014387 -0.000000585 -0.000003630 2 6 0.000127123 -0.000365893 -0.000004884 3 1 -0.000022616 0.000017144 -0.000005475 4 1 -0.000020349 0.000007117 -0.000009323 5 1 0.000050467 -0.000007445 0.000024592 6 1 0.000126210 -0.000007028 0.000045127 7 6 -0.013324991 0.000187695 -0.003028778 8 6 -0.009424960 0.000167865 -0.002326858 9 1 0.000005895 0.000003959 0.000006068 10 6 -0.000127436 -0.000358523 0.000017585 11 1 -0.000085633 0.000016899 -0.000051917 12 1 -0.000041940 -0.000003094 -0.000028752 13 1 0.000032657 0.000006318 0.000014681 14 1 0.000078286 0.000030731 0.000023761 15 6 0.009364968 0.000156527 0.002303603 16 6 0.013276707 0.000148312 0.003024199 ------------------------------------------------------------------- Cartesian Forces: Max 0.013324991 RMS 0.003415189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013113413 RMS 0.001761740 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071944 RMS(Int)= 0.00014015 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.804079 -0.000706 -1.318778 2 6 0 1.441262 -0.001478 -0.305795 3 1 0 0.894555 -1.275326 1.308168 4 1 0 1.359131 -2.129473 -0.220444 5 1 0 1.361427 2.129014 -0.218016 6 1 0 0.899910 1.275384 1.310694 7 6 0 1.071117 1.208512 0.253598 8 6 0 1.076223 -1.207762 0.253086 9 1 0 -1.803102 0.000059 1.319138 10 6 0 -1.441022 -0.000852 0.305892 11 1 0 -0.900124 1.275536 -1.310899 12 1 0 -1.360416 2.129582 0.218014 13 1 0 -1.360100 -2.128819 0.220640 14 1 0 -0.896288 -1.275157 -1.308406 15 6 0 -1.076842 -1.207328 -0.253125 16 6 0 -1.070584 1.208969 -0.253674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075998 0.000000 3 H 3.058224 2.127546 0.000000 4 H 2.436383 2.131288 1.811644 0.000000 5 H 2.437894 2.133794 3.759885 4.258488 0.000000 6 H 3.059420 2.129901 2.550717 3.761425 1.810700 7 C 2.114665 1.383476 2.704209 3.383757 1.074255 8 C 2.111283 1.378667 1.072737 1.074159 3.381916 9 H 4.468821 3.628541 2.983971 4.111562 4.112121 10 C 3.629082 2.946476 2.843196 3.556531 3.558726 11 H 2.990246 2.850103 4.072749 4.229351 2.652815 12 H 4.112649 3.558819 4.226905 5.072251 2.756547 13 H 4.112262 3.556732 2.644738 2.754773 5.072304 14 H 2.986020 2.844578 3.170738 2.645833 4.227837 15 C 3.300191 2.792435 2.515684 2.604877 4.132501 16 C 3.295671 2.788775 3.531691 4.129142 2.600467 6 7 8 9 10 6 H 0.000000 7 C 1.072956 0.000000 8 C 2.704744 2.416280 0.000000 9 H 2.988779 3.294977 3.299366 0.000000 10 C 2.849275 2.788573 2.792122 1.075998 0.000000 11 H 3.180074 2.517526 3.538188 3.059299 2.129730 12 H 2.651919 2.600382 4.132349 2.437891 2.133769 13 H 4.229003 4.129127 2.604817 2.436201 2.131211 14 H 4.073239 3.532585 2.516665 3.058182 2.127568 15 C 3.537929 3.272122 2.211773 2.111220 1.378663 16 C 2.516844 2.200956 3.272030 2.114659 1.383476 11 12 13 14 15 11 H 0.000000 12 H 1.810756 0.000000 13 H 3.761227 4.258402 0.000000 14 H 2.550698 3.760003 1.811585 0.000000 15 C 2.704576 3.381916 1.074167 1.072762 0.000000 16 C 1.072946 1.074253 3.383729 2.704390 2.416306 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.804079 -0.000719 1.318778 2 6 0 -1.441262 -0.001490 0.305795 3 1 0 -0.894553 -1.275337 -1.308168 4 1 0 -1.359128 -2.129485 0.220444 5 1 0 -1.361430 2.129002 0.218016 6 1 0 -0.899912 1.275373 -1.310694 7 6 0 -1.071119 1.208501 -0.253598 8 6 0 -1.076222 -1.207774 -0.253086 9 1 0 1.803102 0.000052 -1.319138 10 6 0 1.441022 -0.000860 -0.305892 11 1 0 0.900122 1.275528 1.310899 12 1 0 1.360413 2.129574 -0.218014 13 1 0 1.360103 -2.128827 -0.220640 14 1 0 0.896290 -1.275166 1.308406 15 6 0 1.076843 -1.207337 0.253125 16 6 0 1.070582 1.208961 0.253674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5603340 3.6519582 2.3251398 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5839956235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computational\d\Part d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614925358 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000014771 0.000015392 -0.000003695 2 6 0.000128008 0.000186267 -0.000004017 3 1 0.000074100 0.000001499 0.000018733 4 1 0.000036472 0.000005958 0.000021805 5 1 -0.000008803 -0.000008768 -0.000007687 6 1 0.000029099 -0.000023296 0.000020825 7 6 -0.012934170 -0.000079646 -0.003130959 8 6 -0.009807326 -0.000098597 -0.002223155 9 1 0.000006264 0.000019958 0.000006126 10 6 -0.000128118 0.000193782 0.000016713 11 1 0.000011320 0.000000581 -0.000027719 12 1 0.000017391 -0.000004427 0.000003523 13 1 -0.000024192 0.000005205 -0.000016431 14 1 -0.000018292 0.000015116 -0.000000308 15 6 0.009747147 -0.000110132 0.002199641 16 6 0.012885871 -0.000118892 0.003126604 ------------------------------------------------------------------- Cartesian Forces: Max 0.012934170 RMS 0.003397454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013025757 RMS 0.001758886 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04960 0.00789 0.01519 0.01785 0.02379 Eigenvalues --- 0.02415 0.03568 0.04679 0.06016 0.06104 Eigenvalues --- 0.06185 0.06350 0.06726 0.07160 0.07303 Eigenvalues --- 0.07925 0.07979 0.08011 0.08288 0.08346 Eigenvalues --- 0.08951 0.09366 0.11158 0.13916 0.15189 Eigenvalues --- 0.15487 0.16910 0.22054 0.36482 0.36482 Eigenvalues --- 0.36698 0.36698 0.36709 0.36710 0.36859 Eigenvalues --- 0.36861 0.36884 0.36887 0.44561 0.48003 Eigenvalues --- 0.48947 0.49106 Eigenvectors required to have negative eigenvalues: R8 R9 A25 A6 A19 1 -0.61678 0.61630 0.11319 0.11316 -0.11123 A12 R12 R2 D39 D1 1 -0.11119 0.09080 0.09079 -0.08837 -0.08832 RFO step: Lambda0=9.732925010D-05 Lambda=-7.39712432D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.652 Iteration 1 RMS(Cart)= 0.03207862 RMS(Int)= 0.00246416 Iteration 2 RMS(Cart)= 0.00338313 RMS(Int)= 0.00018586 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00018586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 0.00013 0.00013 2.03347 R2 2.61441 0.00005 0.00000 -0.00106 -0.00105 2.61336 R3 2.60529 -0.00006 0.00000 0.00600 0.00599 2.61128 R4 2.02718 0.00000 0.00000 0.00022 0.00022 2.02740 R5 2.02987 -0.00001 0.00000 0.00056 0.00056 2.03043 R6 2.03005 -0.00001 0.00000 0.00053 0.00053 2.03058 R7 2.02759 0.00002 0.00000 0.00010 0.00010 2.02769 R8 4.15955 -0.01319 0.00000 -0.18954 -0.18953 3.97002 R9 4.18430 -0.01017 0.00000 -0.22376 -0.22377 3.96053 R10 2.03334 0.00000 0.00000 0.00014 0.00014 2.03348 R11 2.60528 -0.00006 0.00000 0.00601 0.00601 2.61129 R12 2.61441 0.00004 0.00000 -0.00105 -0.00104 2.61336 R13 2.02757 0.00003 0.00000 0.00012 0.00012 2.02770 R14 2.03004 -0.00001 0.00000 0.00053 0.00053 2.03057 R15 2.02988 -0.00001 0.00000 0.00056 0.00056 2.03044 R16 2.02723 -0.00001 0.00000 0.00021 0.00021 2.02743 A1 2.06033 -0.00004 0.00000 0.00267 0.00261 2.06294 A2 2.06188 0.00003 0.00000 0.00306 0.00299 2.06487 A3 2.12998 0.00000 0.00000 -0.01455 -0.01509 2.11489 A4 2.09392 -0.00002 0.00000 -0.00662 -0.00678 2.08713 A5 2.08921 -0.00006 0.00000 -0.00448 -0.00489 2.08432 A6 1.73936 0.00029 0.00000 0.01531 0.01553 1.75489 A7 2.00675 0.00003 0.00000 -0.00522 -0.00542 2.00133 A8 1.73284 -0.00019 0.00000 0.00800 0.00793 1.74077 A9 1.64260 0.00001 0.00000 0.01251 0.01250 1.65510 A10 2.09291 0.00005 0.00000 -0.00694 -0.00765 2.08526 A11 2.09713 0.00001 0.00000 -0.00762 -0.00793 2.08919 A12 1.73591 -0.00032 0.00000 0.02168 0.02187 1.75778 A13 2.00878 -0.00002 0.00000 -0.00695 -0.00733 2.00145 A14 1.63114 0.00004 0.00000 0.01989 0.01993 1.65107 A15 1.72736 0.00019 0.00000 0.00785 0.00781 1.73517 A16 2.06178 0.00005 0.00000 0.00308 0.00301 2.06480 A17 2.06032 -0.00003 0.00000 0.00267 0.00261 2.06292 A18 2.13002 -0.00001 0.00000 -0.01458 -0.01512 2.11490 A19 1.73562 -0.00029 0.00000 0.02180 0.02200 1.75762 A20 1.72729 0.00018 0.00000 0.00781 0.00777 1.73506 A21 1.63217 -0.00001 0.00000 0.01944 0.01948 1.65166 A22 2.09699 0.00002 0.00000 -0.00756 -0.00787 2.08913 A23 2.09291 0.00005 0.00000 -0.00696 -0.00766 2.08525 A24 2.00863 -0.00001 0.00000 -0.00687 -0.00725 2.00138 A25 1.73917 0.00031 0.00000 0.01537 0.01559 1.75477 A26 1.64333 -0.00003 0.00000 0.01220 0.01219 1.65552 A27 1.73275 -0.00019 0.00000 0.00800 0.00792 1.74067 A28 2.08894 -0.00004 0.00000 -0.00436 -0.00476 2.08418 A29 2.09388 -0.00002 0.00000 -0.00660 -0.00677 2.08711 A30 2.00686 0.00002 0.00000 -0.00527 -0.00546 2.00140 D1 -0.25404 -0.00009 0.00000 -0.02233 -0.02228 -0.27632 D2 -2.92261 0.00004 0.00000 0.01792 0.01791 -2.90470 D3 1.60792 -0.00014 0.00000 -0.00500 -0.00501 1.60291 D4 -3.12562 -0.00010 0.00000 0.01473 0.01469 -3.11093 D5 0.48899 0.00003 0.00000 0.05499 0.05488 0.54387 D6 -1.26366 -0.00015 0.00000 0.03206 0.03196 -1.23171 D7 2.93391 0.00002 0.00000 -0.02689 -0.02679 2.90711 D8 0.24292 -0.00009 0.00000 0.02909 0.02900 0.27191 D9 -1.61129 -0.00011 0.00000 0.00807 0.00808 -1.60321 D10 -0.47792 0.00002 0.00000 -0.06404 -0.06386 -0.54178 D11 3.11428 -0.00009 0.00000 -0.00806 -0.00807 3.10620 D12 1.26007 -0.00012 0.00000 -0.02908 -0.02899 1.23107 D13 0.95979 -0.00002 0.00000 0.00469 0.00454 0.96433 D14 -1.15324 -0.00003 0.00000 0.00336 0.00324 -1.15000 D15 3.10247 -0.00001 0.00000 0.00482 0.00477 3.10723 D16 3.10260 -0.00001 0.00000 0.00479 0.00473 3.10733 D17 0.98956 -0.00002 0.00000 0.00346 0.00344 0.99300 D18 -1.03792 0.00000 0.00000 0.00492 0.00496 -1.03295 D19 -1.15337 -0.00001 0.00000 0.00344 0.00331 -1.15006 D20 3.01678 -0.00002 0.00000 0.00211 0.00202 3.01880 D21 0.98930 0.00000 0.00000 0.00357 0.00354 0.99285 D22 -0.95940 -0.00004 0.00000 -0.00232 -0.00224 -0.96163 D23 -3.10264 -0.00002 0.00000 -0.00311 -0.00310 -3.10574 D24 1.15445 -0.00004 0.00000 -0.00121 -0.00108 1.15337 D25 1.15425 -0.00003 0.00000 -0.00113 -0.00100 1.15325 D26 -0.98900 -0.00002 0.00000 -0.00193 -0.00186 -0.99086 D27 -3.01510 -0.00003 0.00000 -0.00003 0.00016 -3.01494 D28 -3.10289 -0.00001 0.00000 -0.00303 -0.00301 -3.10590 D29 1.03705 0.00000 0.00000 -0.00382 -0.00387 1.03318 D30 -0.98905 -0.00001 0.00000 -0.00192 -0.00185 -0.99090 D31 -1.61063 -0.00013 0.00000 0.00791 0.00791 -1.60271 D32 0.24326 -0.00009 0.00000 0.02898 0.02889 0.27215 D33 2.93353 0.00005 0.00000 -0.02660 -0.02650 2.90702 D34 1.26046 -0.00013 0.00000 -0.02923 -0.02915 1.23132 D35 3.11435 -0.00010 0.00000 -0.00816 -0.00818 3.10618 D36 -0.47857 0.00005 0.00000 -0.06374 -0.06356 -0.54213 D37 1.60719 -0.00012 0.00000 -0.00481 -0.00482 1.60238 D38 -2.92266 0.00002 0.00000 0.01782 0.01781 -2.90485 D39 -0.25452 -0.00008 0.00000 -0.02218 -0.02213 -0.27664 D40 -1.26411 -0.00012 0.00000 0.03224 0.03214 -1.23197 D41 0.48922 0.00002 0.00000 0.05487 0.05477 0.54399 D42 -3.12582 -0.00009 0.00000 0.01487 0.01483 -3.11099 Item Value Threshold Converged? Maximum Force 0.013185 0.000450 NO RMS Force 0.001777 0.000300 NO Maximum Displacement 0.109543 0.001800 NO RMS Displacement 0.034574 0.001200 NO Predicted change in Energy=-3.614142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.781883 0.001032 -1.322110 2 6 0 1.414220 -0.000436 -0.310802 3 1 0 0.857525 -1.271731 1.299588 4 1 0 1.310838 -2.125913 -0.227766 5 1 0 1.320327 2.125088 -0.222883 6 1 0 0.862312 1.269946 1.302675 7 6 0 1.021994 1.204236 0.243651 8 6 0 1.019453 -1.204152 0.241178 9 1 0 -1.781284 0.001843 1.322367 10 6 0 -1.414150 0.000205 0.310861 11 1 0 -0.862266 1.270181 -1.302835 12 1 0 -1.319362 2.125674 0.222850 13 1 0 -1.311804 -2.125294 0.227941 14 1 0 -0.858824 -1.271491 -1.299702 15 6 0 -1.020103 -1.203719 -0.241189 16 6 0 -1.021531 1.204687 -0.243733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076069 0.000000 3 H 3.057395 2.125901 0.000000 4 H 2.437902 2.129609 1.807742 0.000000 5 H 2.435764 2.129412 3.751064 4.251014 0.000000 6 H 3.057000 2.126447 2.541684 3.751704 1.807864 7 C 2.115831 1.382930 2.696751 3.375731 1.074535 8 C 2.116043 1.381830 1.072855 1.074457 3.374865 9 H 4.437276 3.588662 2.930158 4.060971 4.063983 10 C 3.589042 2.895884 2.784944 3.498008 3.503909 11 H 2.933024 2.789442 4.023880 4.172722 2.580866 12 H 4.064323 3.503940 4.176190 5.019661 2.677057 13 H 4.061381 3.498067 2.565733 2.661939 5.019671 14 H 2.931408 2.785720 3.114830 2.566421 4.176720 15 C 3.235884 2.716370 2.429837 2.506773 4.069263 16 C 3.235863 2.718400 3.470639 4.066091 2.516320 6 7 8 9 10 6 H 0.000000 7 C 1.073008 0.000000 8 C 2.696781 2.408391 0.000000 9 H 2.932077 3.235390 3.235355 0.000000 10 C 2.788946 2.718273 2.716203 1.076074 0.000000 11 H 3.124556 2.438525 3.470903 3.056954 2.126366 12 H 2.580309 2.516233 4.069168 2.435768 2.129401 13 H 4.172468 4.066034 2.506679 2.437805 2.129577 14 H 4.024125 3.471116 2.430385 3.057378 2.125914 15 C 3.470738 3.194289 2.095822 2.116007 1.381834 16 C 2.438134 2.100842 3.194254 2.115828 1.382932 11 12 13 14 15 11 H 0.000000 12 H 1.807905 0.000000 13 H 3.751615 4.250977 0.000000 14 H 2.541677 3.751132 1.807723 0.000000 15 C 2.696700 3.374870 1.074464 1.072871 0.000000 16 C 1.073011 1.074533 3.375723 2.696851 2.408408 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.800853 0.001079 1.296191 2 6 0 -1.418598 -0.000425 0.290307 3 1 0 -0.838754 -1.271775 -1.311850 4 1 0 -1.314177 -2.125910 0.208793 5 1 0 -1.323291 2.125091 0.203738 6 1 0 -0.843315 1.269903 -1.315026 7 6 0 -1.018306 1.204214 -0.258424 8 6 0 -1.015973 -1.204174 -0.255894 9 1 0 1.800200 0.001612 -1.296460 10 6 0 1.418470 0.000009 -0.290371 11 1 0 0.843388 1.270040 1.315161 12 1 0 1.322570 2.125485 -0.203759 13 1 0 1.314783 -2.125482 -0.208923 14 1 0 0.839811 -1.271633 1.311999 15 6 0 1.016392 -1.203882 0.255930 16 6 0 1.017954 1.204524 0.258475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5934473 3.8855775 2.4215740 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4170487495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computational\d\Part d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000003 0.006483 0.000036 Ang= 0.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618364160 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000140341 -0.000107047 0.000089134 2 6 0.003050304 0.000926627 -0.000710196 3 1 0.001205314 -0.000255265 0.000531687 4 1 0.000709329 -0.000383407 0.000272026 5 1 0.000268532 0.000440402 0.000209128 6 1 0.000787238 0.000281074 0.000362428 7 6 -0.006655098 0.001112523 -0.001385093 8 6 -0.007206232 -0.002015488 -0.000910002 9 1 0.000131916 -0.000103853 -0.000092655 10 6 -0.003046339 0.000928173 0.000717618 11 1 -0.000764398 0.000293410 -0.000359288 12 1 -0.000265909 0.000443498 -0.000212435 13 1 -0.000705758 -0.000381163 -0.000271897 14 1 -0.001171924 -0.000247899 -0.000518730 15 6 0.007172011 -0.002019126 0.000899103 16 6 0.006631357 0.001087542 0.001379171 ------------------------------------------------------------------- Cartesian Forces: Max 0.007206232 RMS 0.002218517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004437746 RMS 0.000874875 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04979 0.00815 0.01450 0.01848 0.02390 Eigenvalues --- 0.02438 0.03564 0.04618 0.06029 0.06146 Eigenvalues --- 0.06266 0.06311 0.06881 0.07179 0.07295 Eigenvalues --- 0.07851 0.07986 0.08022 0.08384 0.08455 Eigenvalues --- 0.09078 0.09384 0.11309 0.14154 0.14992 Eigenvalues --- 0.15329 0.16922 0.22065 0.36482 0.36482 Eigenvalues --- 0.36698 0.36699 0.36709 0.36711 0.36859 Eigenvalues --- 0.36861 0.36884 0.36888 0.44426 0.47876 Eigenvalues --- 0.48946 0.49203 Eigenvectors required to have negative eigenvalues: R9 R8 A19 A12 A25 1 0.62889 -0.60467 -0.11255 -0.11250 0.11084 A6 R11 R3 R12 R2 1 0.11083 -0.08983 -0.08982 0.08956 0.08955 RFO step: Lambda0=8.933114157D-08 Lambda=-1.94541206D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02243183 RMS(Int)= 0.00043756 Iteration 2 RMS(Cart)= 0.00031933 RMS(Int)= 0.00031104 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00031104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03347 -0.00013 0.00000 -0.00057 -0.00057 2.03291 R2 2.61336 0.00203 0.00000 0.01018 0.01018 2.62354 R3 2.61128 0.00296 0.00000 0.01299 0.01298 2.62426 R4 2.02740 0.00036 0.00000 0.00190 0.00190 2.02930 R5 2.03043 0.00040 0.00000 0.00250 0.00250 2.03293 R6 2.03058 0.00036 0.00000 0.00232 0.00232 2.03290 R7 2.02769 0.00026 0.00000 0.00147 0.00147 2.02916 R8 3.97002 -0.00444 0.00000 -0.16799 -0.16797 3.80204 R9 3.96053 -0.00368 0.00000 -0.15498 -0.15500 3.80553 R10 2.03348 -0.00013 0.00000 -0.00058 -0.00058 2.03291 R11 2.61129 0.00295 0.00000 0.01298 0.01297 2.62426 R12 2.61336 0.00202 0.00000 0.01017 0.01018 2.62354 R13 2.02770 0.00026 0.00000 0.00146 0.00146 2.02916 R14 2.03057 0.00036 0.00000 0.00232 0.00232 2.03289 R15 2.03044 0.00040 0.00000 0.00248 0.00248 2.03292 R16 2.02743 0.00035 0.00000 0.00187 0.00187 2.02931 A1 2.06294 0.00001 0.00000 0.00004 -0.00007 2.06287 A2 2.06487 -0.00022 0.00000 -0.00261 -0.00270 2.06217 A3 2.11489 0.00014 0.00000 -0.00976 -0.01055 2.10434 A4 2.08713 0.00010 0.00000 -0.00581 -0.00620 2.08094 A5 2.08432 -0.00019 0.00000 -0.00873 -0.00958 2.07474 A6 1.75489 0.00020 0.00000 0.02289 0.02306 1.77795 A7 2.00133 -0.00023 0.00000 -0.01297 -0.01344 1.98789 A8 1.74077 0.00006 0.00000 0.00962 0.00955 1.75032 A9 1.65510 0.00038 0.00000 0.02288 0.02293 1.67803 A10 2.08526 -0.00026 0.00000 -0.01052 -0.01155 2.07371 A11 2.08919 0.00000 0.00000 -0.00836 -0.00890 2.08029 A12 1.75778 -0.00012 0.00000 0.01945 0.01960 1.77738 A13 2.00145 -0.00025 0.00000 -0.01329 -0.01411 1.98734 A14 1.65107 0.00079 0.00000 0.02988 0.02997 1.68105 A15 1.73517 0.00041 0.00000 0.01688 0.01687 1.75204 A16 2.06480 -0.00021 0.00000 -0.00256 -0.00265 2.06215 A17 2.06292 0.00001 0.00000 0.00004 -0.00006 2.06286 A18 2.11490 0.00013 0.00000 -0.00980 -0.01058 2.10432 A19 1.75762 -0.00010 0.00000 0.01962 0.01976 1.77738 A20 1.73506 0.00041 0.00000 0.01692 0.01691 1.75197 A21 1.65166 0.00075 0.00000 0.02932 0.02942 1.68107 A22 2.08913 0.00000 0.00000 -0.00829 -0.00883 2.08030 A23 2.08525 -0.00026 0.00000 -0.01052 -0.01154 2.07371 A24 2.00138 -0.00025 0.00000 -0.01321 -0.01403 1.98735 A25 1.75477 0.00021 0.00000 0.02301 0.02318 1.77795 A26 1.65552 0.00035 0.00000 0.02248 0.02253 1.67805 A27 1.74067 0.00006 0.00000 0.00966 0.00960 1.75027 A28 2.08418 -0.00018 0.00000 -0.00860 -0.00945 2.07473 A29 2.08711 0.00010 0.00000 -0.00577 -0.00616 2.08095 A30 2.00140 -0.00023 0.00000 -0.01302 -0.01349 1.98791 D1 -0.27632 -0.00035 0.00000 -0.03319 -0.03309 -0.30940 D2 -2.90470 0.00040 0.00000 0.02984 0.02967 -2.87503 D3 1.60291 -0.00011 0.00000 -0.00875 -0.00873 1.59418 D4 -3.11093 -0.00006 0.00000 0.01271 0.01275 -3.09818 D5 0.54387 0.00069 0.00000 0.07574 0.07552 0.61938 D6 -1.23171 0.00017 0.00000 0.03716 0.03711 -1.19459 D7 2.90711 -0.00063 0.00000 -0.03605 -0.03584 2.87128 D8 0.27191 0.00057 0.00000 0.03831 0.03808 0.31000 D9 -1.60321 0.00015 0.00000 0.00822 0.00817 -1.59504 D10 -0.54178 -0.00088 0.00000 -0.08155 -0.08121 -0.62299 D11 3.10620 0.00032 0.00000 -0.00720 -0.00729 3.09891 D12 1.23107 -0.00010 0.00000 -0.03728 -0.03720 1.19387 D13 0.96433 -0.00020 0.00000 -0.00547 -0.00558 0.95875 D14 -1.15000 -0.00015 0.00000 -0.00744 -0.00761 -1.15761 D15 3.10723 0.00000 0.00000 -0.00098 -0.00099 3.10624 D16 3.10733 -0.00001 0.00000 -0.00106 -0.00108 3.10625 D17 0.99300 0.00004 0.00000 -0.00303 -0.00312 0.98988 D18 -1.03295 0.00019 0.00000 0.00343 0.00350 -1.02945 D19 -1.15006 -0.00014 0.00000 -0.00739 -0.00756 -1.15762 D20 3.01880 -0.00009 0.00000 -0.00936 -0.00960 3.00920 D21 0.99285 0.00005 0.00000 -0.00289 -0.00298 0.98987 D22 -0.96163 0.00016 0.00000 0.00393 0.00406 -0.95757 D23 -3.10574 0.00006 0.00000 0.00089 0.00096 -3.10478 D24 1.15337 0.00007 0.00000 0.00502 0.00515 1.15852 D25 1.15325 0.00008 0.00000 0.00512 0.00526 1.15851 D26 -0.99086 -0.00003 0.00000 0.00208 0.00216 -0.98870 D27 -3.01494 -0.00001 0.00000 0.00621 0.00635 -3.00858 D28 -3.10590 0.00006 0.00000 0.00103 0.00110 -3.10480 D29 1.03318 -0.00004 0.00000 -0.00202 -0.00200 1.03118 D30 -0.99090 -0.00002 0.00000 0.00211 0.00219 -0.98871 D31 -1.60271 0.00014 0.00000 0.00787 0.00782 -1.59489 D32 0.27215 0.00056 0.00000 0.03813 0.03791 0.31006 D33 2.90702 -0.00061 0.00000 -0.03583 -0.03562 2.87140 D34 1.23132 -0.00011 0.00000 -0.03749 -0.03741 1.19390 D35 3.10618 0.00031 0.00000 -0.00723 -0.00732 3.09886 D36 -0.54213 -0.00086 0.00000 -0.08120 -0.08086 -0.62299 D37 1.60238 -0.00010 0.00000 -0.00837 -0.00835 1.59403 D38 -2.90485 0.00039 0.00000 0.02984 0.02968 -2.87517 D39 -0.27664 -0.00034 0.00000 -0.03296 -0.03285 -0.30950 D40 -1.23197 0.00019 0.00000 0.03739 0.03735 -1.19462 D41 0.54399 0.00068 0.00000 0.07560 0.07538 0.61937 D42 -3.11099 -0.00006 0.00000 0.01280 0.01284 -3.09815 Item Value Threshold Converged? Maximum Force 0.004438 0.000450 NO RMS Force 0.000875 0.000300 NO Maximum Displacement 0.081772 0.001800 NO RMS Displacement 0.022403 0.001200 NO Predicted change in Energy=-1.065079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.772351 -0.000240 -1.319662 2 6 0 1.401628 -0.000040 -0.309790 3 1 0 0.847299 -1.277153 1.296725 4 1 0 1.288475 -2.126956 -0.229214 5 1 0 1.286704 2.126811 -0.228867 6 1 0 0.843300 1.276252 1.296296 7 6 0 0.978722 1.205567 0.233434 8 6 0 0.979158 -1.206273 0.233349 9 1 0 -1.772329 0.000622 1.319730 10 6 0 -1.401743 0.000612 0.309806 11 1 0 -0.842865 1.276548 -1.296362 12 1 0 -1.285818 2.127411 0.228774 13 1 0 -1.289497 -2.126359 0.229336 14 1 0 -0.848028 -1.276812 -1.296674 15 6 0 -0.979828 -1.205831 -0.233297 16 6 0 -0.978302 1.205996 -0.233493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075767 0.000000 3 H 3.054784 2.125839 0.000000 4 H 2.438469 2.131447 1.801469 0.000000 5 H 2.439268 2.131490 3.755991 4.253767 0.000000 6 H 3.055454 2.126068 2.553408 3.755953 1.801715 7 C 2.120359 1.388319 2.704026 3.378712 1.075762 8 C 2.120263 1.388697 1.073861 1.075778 3.379005 9 H 4.419405 3.567820 2.914736 4.036624 4.034416 10 C 3.567918 2.871026 2.768552 3.471939 3.469674 11 H 2.910341 2.764190 4.012747 4.155148 2.529339 12 H 4.034469 3.469648 4.157133 4.993633 2.612911 13 H 4.036669 3.471894 2.535028 2.618437 4.993618 14 H 2.914885 2.768581 3.098362 2.535126 4.157156 15 C 3.195016 2.670415 2.384207 2.448200 4.030345 16 C 3.193878 2.669159 3.440990 4.030740 2.445030 6 7 8 9 10 6 H 0.000000 7 C 1.073783 0.000000 8 C 2.703931 2.411840 0.000000 9 H 2.910206 3.193777 3.194917 0.000000 10 C 2.764171 2.669150 2.670413 1.075769 0.000000 11 H 3.092738 2.379809 3.438631 3.055459 2.126060 12 H 2.529272 2.444986 4.030332 2.439284 2.131496 13 H 4.155117 4.030703 2.448136 2.438470 2.131451 14 H 4.012758 3.440996 2.384231 3.054789 2.125839 15 C 3.438631 3.141432 2.013798 2.120254 1.388697 16 C 2.379795 2.011955 3.141438 2.120356 1.388318 11 12 13 14 15 11 H 0.000000 12 H 1.801725 0.000000 13 H 3.755930 4.253772 0.000000 14 H 2.553366 3.755980 1.801480 0.000000 15 C 2.703899 3.379000 1.075777 1.073862 0.000000 16 C 1.073783 1.075761 3.378705 2.704009 2.411827 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.803879 0.000249 1.276309 2 6 0 -1.408783 0.000328 0.275721 3 1 0 -0.816004 -1.276970 -1.316860 4 1 0 -1.294267 -2.126620 0.197951 5 1 0 -1.291374 2.127146 0.197569 6 1 0 -0.811349 1.276434 -1.316381 7 6 0 -0.972516 1.205810 -0.257113 8 6 0 -0.973586 -1.206029 -0.256995 9 1 0 1.803746 0.000119 -1.276374 10 6 0 1.408785 0.000231 -0.275731 11 1 0 0.811468 1.276353 1.316393 12 1 0 1.291487 2.127062 -0.197572 13 1 0 1.294064 -2.126709 -0.197967 14 1 0 0.815953 -1.277009 1.316876 15 6 0 0.973511 -1.206088 0.257006 16 6 0 0.972613 1.205739 0.257121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5936355 4.0601978 2.4813046 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0982769542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computational\d\Part d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000004 0.004847 0.000095 Ang= 0.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619273870 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000053226 0.000054695 -0.000143809 2 6 0.001813905 -0.000246709 -0.000835713 3 1 0.000341278 -0.000220133 0.000345758 4 1 0.000501890 0.000081229 -0.000022112 5 1 0.000632813 -0.000097484 0.000036985 6 1 0.000698074 0.000199066 0.000422014 7 6 -0.000471139 0.000243583 0.000666458 8 6 -0.000369005 -0.000013907 0.000513736 9 1 0.000048286 0.000055214 0.000140920 10 6 -0.001806648 -0.000246592 0.000840194 11 1 -0.000699364 0.000201199 -0.000422087 12 1 -0.000635255 -0.000097025 -0.000038267 13 1 -0.000505452 0.000081359 0.000019786 14 1 -0.000342355 -0.000221031 -0.000344906 15 6 0.000371999 -0.000018018 -0.000512713 16 6 0.000474201 0.000244555 -0.000666243 ------------------------------------------------------------------- Cartesian Forces: Max 0.001813905 RMS 0.000534583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001861676 RMS 0.000372906 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04947 0.00833 0.01442 0.01968 0.02404 Eigenvalues --- 0.02485 0.03556 0.04530 0.06022 0.06161 Eigenvalues --- 0.06220 0.06398 0.07047 0.07095 0.07284 Eigenvalues --- 0.07746 0.08008 0.08018 0.08448 0.08543 Eigenvalues --- 0.09241 0.09569 0.11504 0.14491 0.14763 Eigenvalues --- 0.15122 0.16979 0.22075 0.36482 0.36483 Eigenvalues --- 0.36698 0.36699 0.36709 0.36711 0.36859 Eigenvalues --- 0.36863 0.36884 0.36889 0.44356 0.47808 Eigenvalues --- 0.48945 0.49188 Eigenvectors required to have negative eigenvalues: R9 R8 A19 A12 A25 1 -0.63393 0.60214 0.11249 0.11244 -0.10944 A6 R11 R3 R12 R2 1 -0.10944 0.09016 0.09015 -0.08948 -0.08948 RFO step: Lambda0=5.328160219D-07 Lambda=-1.05491787D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00552871 RMS(Int)= 0.00000796 Iteration 2 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R2 2.62354 0.00078 0.00000 0.00137 0.00137 2.62491 R3 2.62426 0.00057 0.00000 0.00054 0.00054 2.62480 R4 2.02930 0.00032 0.00000 0.00078 0.00078 2.03008 R5 2.03293 0.00008 0.00000 0.00014 0.00014 2.03306 R6 2.03290 0.00008 0.00000 0.00014 0.00014 2.03303 R7 2.02916 0.00034 0.00000 0.00087 0.00087 2.03003 R8 3.80204 0.00186 0.00000 0.01637 0.01637 3.81842 R9 3.80553 0.00138 0.00000 0.01774 0.01774 3.82327 R10 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R11 2.62426 0.00057 0.00000 0.00054 0.00054 2.62480 R12 2.62354 0.00078 0.00000 0.00137 0.00137 2.62491 R13 2.02916 0.00034 0.00000 0.00087 0.00087 2.03003 R14 2.03289 0.00008 0.00000 0.00014 0.00014 2.03303 R15 2.03292 0.00008 0.00000 0.00014 0.00014 2.03306 R16 2.02931 0.00031 0.00000 0.00078 0.00078 2.03008 A1 2.06287 0.00012 0.00000 0.00002 0.00002 2.06289 A2 2.06217 0.00020 0.00000 0.00061 0.00061 2.06278 A3 2.10434 -0.00037 0.00000 -0.00156 -0.00156 2.10277 A4 2.08094 -0.00039 0.00000 -0.00382 -0.00383 2.07711 A5 2.07474 0.00002 0.00000 -0.00004 -0.00005 2.07469 A6 1.77795 0.00004 0.00000 0.00100 0.00100 1.77895 A7 1.98789 -0.00007 0.00000 -0.00148 -0.00150 1.98639 A8 1.75032 0.00038 0.00000 0.00381 0.00382 1.75413 A9 1.67803 0.00040 0.00000 0.00515 0.00515 1.68318 A10 2.07371 0.00010 0.00000 0.00136 0.00136 2.07507 A11 2.08029 -0.00037 0.00000 -0.00327 -0.00327 2.07702 A12 1.77738 0.00018 0.00000 0.00062 0.00062 1.77800 A13 1.98734 -0.00004 0.00000 -0.00078 -0.00078 1.98655 A14 1.68105 0.00015 0.00000 0.00184 0.00184 1.68289 A15 1.75204 0.00024 0.00000 0.00256 0.00256 1.75460 A16 2.06215 0.00020 0.00000 0.00063 0.00062 2.06277 A17 2.06286 0.00012 0.00000 0.00003 0.00003 2.06288 A18 2.10432 -0.00037 0.00000 -0.00155 -0.00155 2.10277 A19 1.77738 0.00018 0.00000 0.00061 0.00061 1.77799 A20 1.75197 0.00024 0.00000 0.00260 0.00260 1.75457 A21 1.68107 0.00014 0.00000 0.00184 0.00183 1.68291 A22 2.08030 -0.00037 0.00000 -0.00326 -0.00327 2.07703 A23 2.07371 0.00010 0.00000 0.00135 0.00135 2.07506 A24 1.98735 -0.00004 0.00000 -0.00079 -0.00080 1.98656 A25 1.77795 0.00004 0.00000 0.00099 0.00099 1.77894 A26 1.67805 0.00040 0.00000 0.00515 0.00515 1.68320 A27 1.75027 0.00038 0.00000 0.00384 0.00384 1.75411 A28 2.07473 0.00002 0.00000 -0.00003 -0.00005 2.07469 A29 2.08095 -0.00039 0.00000 -0.00383 -0.00383 2.07712 A30 1.98791 -0.00007 0.00000 -0.00150 -0.00152 1.98639 D1 -0.30940 -0.00040 0.00000 -0.00552 -0.00552 -0.31492 D2 -2.87503 0.00044 0.00000 0.00495 0.00495 -2.87007 D3 1.59418 -0.00007 0.00000 -0.00180 -0.00180 1.59238 D4 -3.09818 -0.00028 0.00000 -0.00273 -0.00272 -3.10090 D5 0.61938 0.00057 0.00000 0.00775 0.00775 0.62713 D6 -1.19459 0.00006 0.00000 0.00099 0.00099 -1.19360 D7 2.87128 -0.00023 0.00000 -0.00089 -0.00089 2.87039 D8 0.31000 0.00035 0.00000 0.00434 0.00434 0.31434 D9 -1.59504 0.00009 0.00000 0.00218 0.00218 -1.59287 D10 -0.62299 -0.00036 0.00000 -0.00380 -0.00380 -0.62679 D11 3.09891 0.00021 0.00000 0.00143 0.00143 3.10034 D12 1.19387 -0.00004 0.00000 -0.00074 -0.00073 1.19314 D13 0.95875 0.00032 0.00000 0.00051 0.00052 0.95927 D14 -1.15761 0.00016 0.00000 -0.00131 -0.00131 -1.15892 D15 3.10624 0.00005 0.00000 -0.00186 -0.00186 3.10438 D16 3.10625 0.00005 0.00000 -0.00186 -0.00186 3.10438 D17 0.98988 -0.00010 0.00000 -0.00368 -0.00368 0.98620 D18 -1.02945 -0.00021 0.00000 -0.00423 -0.00424 -1.03369 D19 -1.15762 0.00016 0.00000 -0.00130 -0.00130 -1.15892 D20 3.00920 0.00000 0.00000 -0.00313 -0.00312 3.00608 D21 0.98987 -0.00010 0.00000 -0.00367 -0.00367 0.98620 D22 -0.95757 -0.00032 0.00000 -0.00161 -0.00161 -0.95918 D23 -3.10478 -0.00007 0.00000 0.00075 0.00075 -3.10403 D24 1.15852 -0.00012 0.00000 0.00055 0.00055 1.15907 D25 1.15851 -0.00012 0.00000 0.00056 0.00056 1.15907 D26 -0.98870 0.00013 0.00000 0.00291 0.00291 -0.98579 D27 -3.00858 0.00008 0.00000 0.00271 0.00271 -3.00587 D28 -3.10480 -0.00007 0.00000 0.00076 0.00076 -3.10404 D29 1.03118 0.00017 0.00000 0.00312 0.00312 1.03429 D30 -0.98871 0.00013 0.00000 0.00292 0.00292 -0.98579 D31 -1.59489 0.00009 0.00000 0.00209 0.00209 -1.59280 D32 0.31006 0.00035 0.00000 0.00430 0.00430 0.31436 D33 2.87140 -0.00023 0.00000 -0.00097 -0.00097 2.87044 D34 1.19390 -0.00004 0.00000 -0.00074 -0.00074 1.19316 D35 3.09886 0.00021 0.00000 0.00148 0.00147 3.10033 D36 -0.62299 -0.00036 0.00000 -0.00379 -0.00379 -0.62678 D37 1.59403 -0.00006 0.00000 -0.00172 -0.00172 1.59231 D38 -2.87517 0.00045 0.00000 0.00505 0.00504 -2.87012 D39 -0.30950 -0.00040 0.00000 -0.00547 -0.00546 -0.31495 D40 -1.19462 0.00006 0.00000 0.00099 0.00099 -1.19363 D41 0.61937 0.00057 0.00000 0.00775 0.00775 0.62712 D42 -3.09815 -0.00028 0.00000 -0.00276 -0.00275 -3.10090 Item Value Threshold Converged? Maximum Force 0.001862 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.018128 0.001800 NO RMS Displacement 0.005529 0.001200 NO Predicted change in Energy=-5.250932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.777179 -0.000373 -1.319249 2 6 0 1.407450 -0.000244 -0.308837 3 1 0 0.853205 -1.278402 1.298767 4 1 0 1.296088 -2.125559 -0.228086 5 1 0 1.295256 2.125129 -0.228412 6 1 0 0.852893 1.277906 1.298393 7 6 0 0.982929 1.205575 0.234505 8 6 0 0.983624 -1.206065 0.234896 9 1 0 -1.777212 0.000493 1.319293 10 6 0 -1.407544 0.000407 0.308858 11 1 0 -0.852443 1.278216 -1.298453 12 1 0 -1.294380 2.125729 0.228315 13 1 0 -1.297130 -2.124966 0.228198 14 1 0 -0.853917 -1.278066 -1.298704 15 6 0 -0.984278 -1.205629 -0.234833 16 6 0 -0.982492 1.206006 -0.234558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075933 0.000000 3 H 3.056321 2.127267 0.000000 4 H 2.436904 2.129762 1.801416 0.000000 5 H 2.437198 2.129851 3.756556 4.250688 0.000000 6 H 3.056199 2.127061 2.556309 3.756346 1.801278 7 C 2.121153 1.389042 2.705481 3.377649 1.075834 8 C 2.121034 1.388984 1.074274 1.075851 3.377665 9 H 4.426691 3.576713 2.924909 4.044707 4.043454 10 C 3.576757 2.881968 2.779616 3.481044 3.479689 11 H 2.924061 2.778654 4.023815 4.165040 2.544575 12 H 4.043481 3.479681 4.164866 4.999228 2.629604 13 H 4.044733 3.481034 2.546907 2.633054 4.999227 14 H 2.924993 2.779648 3.108235 2.546957 4.164878 15 C 3.202225 2.679326 2.394488 2.458940 4.036120 16 C 3.201201 2.678130 3.448645 4.036247 2.456209 6 7 8 9 10 6 H 0.000000 7 C 1.074243 0.000000 8 C 2.705223 2.411640 0.000000 9 H 2.923982 3.201151 3.202173 0.000000 10 C 2.778626 2.678119 2.679315 1.075934 0.000000 11 H 3.106731 2.392453 3.448761 3.056201 2.127059 12 H 2.544534 2.456189 4.036112 2.437209 2.129857 13 H 4.165028 4.036238 2.458915 2.436913 2.129767 14 H 4.023818 3.448653 2.394508 3.056321 2.127264 15 C 3.448757 3.147076 2.023187 2.121033 1.388984 16 C 2.392435 2.020619 3.147075 2.121153 1.389042 11 12 13 14 15 11 H 0.000000 12 H 1.801279 0.000000 13 H 3.756336 4.250697 0.000000 14 H 2.556283 3.756544 1.801418 0.000000 15 C 2.705209 3.377664 1.075851 1.074274 0.000000 16 C 1.074243 1.075833 3.377649 2.705467 2.411635 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.806260 0.000047 1.279218 2 6 0 -1.414049 0.000069 0.277319 3 1 0 -0.824312 -1.278252 -1.317477 4 1 0 -1.301387 -2.125273 0.199117 5 1 0 -1.299611 2.125415 0.199380 6 1 0 -0.823436 1.278057 -1.317144 7 6 0 -0.977226 1.205780 -0.256426 8 6 0 -0.978451 -1.205859 -0.256786 9 1 0 1.806193 0.000055 -1.279253 10 6 0 1.414043 0.000076 -0.277329 11 1 0 0.823456 1.278048 1.317154 12 1 0 1.299583 2.125426 -0.199376 13 1 0 1.301378 -2.125270 -0.199115 14 1 0 0.824351 -1.278234 1.317487 15 6 0 0.978465 -1.205852 0.256792 16 6 0 0.977226 1.205783 0.256431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930990 4.0276913 2.4698301 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7228449133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computational\d\Part d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000708 -0.000019 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320125 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000039587 0.000003739 0.000042010 2 6 -0.000356138 -0.000355399 -0.000291556 3 1 -0.000128743 0.000028361 -0.000048636 4 1 0.000024499 -0.000104255 -0.000021917 5 1 0.000115714 0.000103511 -0.000009777 6 1 -0.000027279 -0.000008767 0.000013080 7 6 -0.000336729 0.000398350 0.000207671 8 6 0.000151965 -0.000065319 0.000086323 9 1 0.000037904 0.000003884 -0.000043013 10 6 0.000356777 -0.000355456 0.000292210 11 1 0.000027533 -0.000008455 -0.000013055 12 1 -0.000116764 0.000103534 0.000009942 13 1 -0.000025941 -0.000103874 0.000021742 14 1 0.000129346 0.000027806 0.000048449 15 6 -0.000150591 -0.000065353 -0.000085913 16 6 0.000338034 0.000397692 -0.000207560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398350 RMS 0.000176646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463159 RMS 0.000106164 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05066 0.00816 0.01412 0.01979 0.02405 Eigenvalues --- 0.02424 0.03560 0.04528 0.06035 0.06124 Eigenvalues --- 0.06230 0.06252 0.07043 0.07110 0.07321 Eigenvalues --- 0.07732 0.07998 0.08006 0.08335 0.08514 Eigenvalues --- 0.09252 0.10588 0.11523 0.14745 0.15106 Eigenvalues --- 0.15281 0.16975 0.22075 0.36482 0.36490 Eigenvalues --- 0.36698 0.36701 0.36709 0.36711 0.36859 Eigenvalues --- 0.36861 0.36885 0.36904 0.44391 0.47803 Eigenvalues --- 0.48945 0.49085 Eigenvectors required to have negative eigenvalues: R9 R8 A19 A12 A25 1 -0.64131 0.58906 0.11232 0.11227 -0.10883 A6 R2 R12 D1 D39 1 -0.10881 -0.09230 -0.09230 0.09026 0.09016 RFO step: Lambda0=6.299247477D-07 Lambda=-5.40338729D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112834 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00005 0.00000 -0.00013 -0.00013 2.03309 R2 2.62491 0.00046 0.00000 0.00053 0.00053 2.62544 R3 2.62480 0.00006 0.00000 0.00055 0.00055 2.62535 R4 2.03008 -0.00003 0.00000 -0.00006 -0.00006 2.03002 R5 2.03306 0.00011 0.00000 0.00028 0.00028 2.03334 R6 2.03303 0.00013 0.00000 0.00032 0.00032 2.03335 R7 2.03003 0.00002 0.00000 0.00004 0.00004 2.03006 R8 3.81842 -0.00034 0.00000 0.00004 0.00004 3.81845 R9 3.82327 -0.00024 0.00000 -0.00496 -0.00496 3.81831 R10 2.03322 -0.00005 0.00000 -0.00013 -0.00013 2.03309 R11 2.62480 0.00006 0.00000 0.00055 0.00055 2.62535 R12 2.62491 0.00046 0.00000 0.00053 0.00053 2.62544 R13 2.03003 0.00002 0.00000 0.00004 0.00004 2.03006 R14 2.03303 0.00013 0.00000 0.00032 0.00032 2.03335 R15 2.03306 0.00011 0.00000 0.00028 0.00028 2.03334 R16 2.03008 -0.00003 0.00000 -0.00006 -0.00006 2.03002 A1 2.06289 -0.00006 0.00000 -0.00029 -0.00029 2.06260 A2 2.06278 -0.00004 0.00000 -0.00020 -0.00020 2.06258 A3 2.10277 0.00013 0.00000 0.00086 0.00086 2.10363 A4 2.07711 0.00005 0.00000 -0.00010 -0.00010 2.07701 A5 2.07469 -0.00004 0.00000 0.00025 0.00025 2.07494 A6 1.77895 -0.00011 0.00000 -0.00134 -0.00134 1.77761 A7 1.98639 -0.00002 0.00000 -0.00003 -0.00003 1.98636 A8 1.75413 0.00004 0.00000 0.00101 0.00101 1.75514 A9 1.68318 0.00008 0.00000 0.00019 0.00019 1.68336 A10 2.07507 -0.00001 0.00000 0.00005 0.00004 2.07511 A11 2.07702 0.00006 0.00000 0.00010 0.00010 2.07712 A12 1.77800 -0.00006 0.00000 -0.00042 -0.00042 1.77758 A13 1.98655 0.00000 0.00000 -0.00007 -0.00007 1.98648 A14 1.68289 -0.00004 0.00000 0.00009 0.00009 1.68298 A15 1.75460 0.00000 0.00000 0.00022 0.00022 1.75482 A16 2.06277 -0.00004 0.00000 -0.00020 -0.00020 2.06258 A17 2.06288 -0.00006 0.00000 -0.00029 -0.00029 2.06260 A18 2.10277 0.00013 0.00000 0.00086 0.00086 2.10363 A19 1.77799 -0.00006 0.00000 -0.00041 -0.00041 1.77757 A20 1.75457 0.00000 0.00000 0.00023 0.00023 1.75480 A21 1.68291 -0.00004 0.00000 0.00008 0.00008 1.68299 A22 2.07703 0.00006 0.00000 0.00009 0.00009 2.07713 A23 2.07506 -0.00001 0.00000 0.00005 0.00005 2.07511 A24 1.98656 0.00000 0.00000 -0.00008 -0.00008 1.98648 A25 1.77894 -0.00011 0.00000 -0.00133 -0.00133 1.77761 A26 1.68320 0.00007 0.00000 0.00018 0.00018 1.68338 A27 1.75411 0.00004 0.00000 0.00102 0.00102 1.75513 A28 2.07469 -0.00004 0.00000 0.00025 0.00025 2.07494 A29 2.07712 0.00005 0.00000 -0.00011 -0.00011 2.07701 A30 1.98639 -0.00002 0.00000 -0.00003 -0.00003 1.98636 D1 -0.31492 -0.00002 0.00000 -0.00021 -0.00021 -0.31513 D2 -2.87007 -0.00001 0.00000 -0.00043 -0.00043 -2.87050 D3 1.59238 -0.00002 0.00000 0.00009 0.00009 1.59247 D4 -3.10090 -0.00013 0.00000 -0.00132 -0.00132 -3.10222 D5 0.62713 -0.00012 0.00000 -0.00154 -0.00154 0.62559 D6 -1.19360 -0.00013 0.00000 -0.00102 -0.00102 -1.19462 D7 2.87039 0.00005 0.00000 0.00068 0.00068 2.87107 D8 0.31434 -0.00004 0.00000 0.00058 0.00058 0.31491 D9 -1.59287 -0.00003 0.00000 0.00055 0.00055 -1.59232 D10 -0.62679 0.00016 0.00000 0.00177 0.00178 -0.62501 D11 3.10034 0.00006 0.00000 0.00167 0.00167 3.10201 D12 1.19314 0.00007 0.00000 0.00164 0.00164 1.19478 D13 0.95927 -0.00009 0.00000 -0.00046 -0.00046 0.95881 D14 -1.15892 -0.00004 0.00000 -0.00044 -0.00044 -1.15935 D15 3.10438 -0.00005 0.00000 -0.00067 -0.00067 3.10371 D16 3.10438 -0.00005 0.00000 -0.00067 -0.00067 3.10371 D17 0.98620 -0.00001 0.00000 -0.00065 -0.00065 0.98555 D18 -1.03369 -0.00002 0.00000 -0.00088 -0.00088 -1.03457 D19 -1.15892 -0.00004 0.00000 -0.00044 -0.00044 -1.15935 D20 3.00608 0.00000 0.00000 -0.00041 -0.00041 3.00567 D21 0.98620 -0.00001 0.00000 -0.00065 -0.00065 0.98555 D22 -0.95918 0.00007 0.00000 0.00002 0.00002 -0.95916 D23 -3.10403 0.00003 0.00000 -0.00002 -0.00002 -3.10406 D24 1.15907 0.00004 0.00000 -0.00002 -0.00002 1.15905 D25 1.15907 0.00004 0.00000 -0.00002 -0.00001 1.15905 D26 -0.98579 -0.00001 0.00000 -0.00006 -0.00006 -0.98584 D27 -3.00587 0.00000 0.00000 -0.00005 -0.00005 -3.00592 D28 -3.10404 0.00003 0.00000 -0.00002 -0.00002 -3.10406 D29 1.03429 -0.00002 0.00000 -0.00006 -0.00006 1.03423 D30 -0.98579 -0.00001 0.00000 -0.00005 -0.00005 -0.98585 D31 -1.59280 -0.00003 0.00000 0.00051 0.00051 -1.59229 D32 0.31436 -0.00004 0.00000 0.00056 0.00056 0.31492 D33 2.87044 0.00005 0.00000 0.00065 0.00065 2.87109 D34 1.19316 0.00007 0.00000 0.00163 0.00163 1.19479 D35 3.10033 0.00006 0.00000 0.00168 0.00168 3.10201 D36 -0.62678 0.00016 0.00000 0.00177 0.00177 -0.62501 D37 1.59231 -0.00002 0.00000 0.00013 0.00013 1.59245 D38 -2.87012 -0.00001 0.00000 -0.00039 -0.00039 -2.87052 D39 -0.31495 -0.00002 0.00000 -0.00018 -0.00018 -0.31514 D40 -1.19363 -0.00013 0.00000 -0.00101 -0.00101 -1.19464 D41 0.62712 -0.00012 0.00000 -0.00153 -0.00153 0.62559 D42 -3.10090 -0.00013 0.00000 -0.00132 -0.00132 -3.10222 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.003785 0.001800 NO RMS Displacement 0.001128 0.001200 YES Predicted change in Energy=-2.387735D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.775176 -0.000554 -1.319422 2 6 0 1.405830 -0.000357 -0.308943 3 1 0 0.851583 -1.278850 1.298744 4 1 0 1.295148 -2.126142 -0.227898 5 1 0 1.296478 2.125485 -0.228230 6 1 0 0.852805 1.278738 1.298625 7 6 0 0.982888 1.206189 0.234738 8 6 0 0.982269 -1.206542 0.234935 9 1 0 -1.775248 0.000313 1.319447 10 6 0 -1.405924 0.000293 0.308960 11 1 0 -0.852340 1.279052 -1.298680 12 1 0 -1.295608 2.126084 0.228136 13 1 0 -1.296199 -2.125546 0.228010 14 1 0 -0.852273 -1.278519 -1.298675 15 6 0 -0.982915 -1.206107 -0.234867 16 6 0 -0.982443 1.206620 -0.234787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075864 0.000000 3 H 3.056445 2.127531 0.000000 4 H 2.437206 2.130206 1.801469 0.000000 5 H 2.437190 2.130183 3.757536 4.251627 0.000000 6 H 3.056391 2.127486 2.557588 3.757545 1.801420 7 C 2.121170 1.389325 2.706430 3.378752 1.076004 8 C 2.121116 1.389277 1.074242 1.075998 3.378706 9 H 4.423702 3.573641 2.921802 4.042700 4.043163 10 C 3.573657 2.878848 2.777088 3.479330 3.479654 11 H 2.922612 2.777732 4.024031 4.165768 2.545531 12 H 4.043172 3.479651 4.165357 5.000141 2.631953 13 H 4.042707 3.479326 2.544864 2.631148 5.000140 14 H 2.921833 2.777101 3.106398 2.544886 4.165360 15 C 3.199482 2.676831 2.392204 2.456845 4.036730 16 C 3.199713 2.676965 3.448613 4.036678 2.457201 6 7 8 9 10 6 H 0.000000 7 C 1.074263 0.000000 8 C 2.706439 2.412731 0.000000 9 H 2.922579 3.199694 3.199463 0.000000 10 C 2.777718 2.676960 2.676826 1.075865 0.000000 11 H 3.107010 2.392643 3.449050 3.056391 2.127483 12 H 2.545510 2.457192 4.036727 2.437195 2.130185 13 H 4.165764 4.036674 2.456834 2.437211 2.130208 14 H 4.024030 3.448614 2.392213 3.056445 2.127529 15 C 3.449047 3.147075 2.020560 2.121117 1.389276 16 C 2.392633 2.020639 3.147076 2.121170 1.389324 11 12 13 14 15 11 H 0.000000 12 H 1.801420 0.000000 13 H 3.757537 4.251630 0.000000 14 H 2.557571 3.757528 1.801470 0.000000 15 C 2.706430 3.378705 1.075997 1.074242 0.000000 16 C 1.074263 1.076004 3.378751 2.706421 2.412728 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.804201 -0.000128 1.279520 2 6 0 -1.412418 -0.000041 0.277527 3 1 0 -0.822758 -1.278699 -1.317378 4 1 0 -1.300446 -2.125852 0.199011 5 1 0 -1.300804 2.125775 0.199232 6 1 0 -0.823394 1.278888 -1.317336 7 6 0 -0.977181 1.206395 -0.256612 8 6 0 -0.977113 -1.206336 -0.256749 9 1 0 1.804176 -0.000141 -1.279534 10 6 0 1.412414 -0.000051 -0.277532 11 1 0 0.823418 1.278874 1.317341 12 1 0 1.300812 2.125767 -0.199229 13 1 0 1.300423 -2.125863 -0.199008 14 1 0 0.822763 -1.278696 1.317383 15 6 0 0.977108 -1.206341 0.256752 16 6 0 0.977193 1.206386 0.256615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895879 4.0337391 2.4712376 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7476495009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computational\d\Part d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000027 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322284 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006979 0.000000291 0.000000391 2 6 0.000020661 -0.000007359 -0.000028152 3 1 0.000012225 0.000027411 -0.000000781 4 1 0.000033992 0.000016005 0.000007689 5 1 0.000012998 -0.000014512 -0.000000813 6 1 -0.000027034 -0.000026126 -0.000014253 7 6 -0.000034123 -0.000045656 0.000002191 8 6 -0.000020992 0.000050017 -0.000000536 9 1 0.000006525 0.000000252 -0.000000687 10 6 -0.000020918 -0.000007450 0.000028524 11 1 0.000027433 -0.000025903 0.000014325 12 1 -0.000013503 -0.000014510 0.000000896 13 1 -0.000034594 0.000016028 -0.000007666 14 1 -0.000011885 0.000027125 0.000000838 15 6 0.000021609 0.000049804 0.000000444 16 6 0.000034584 -0.000045418 -0.000002409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050017 RMS 0.000022296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073770 RMS 0.000022331 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04840 0.00769 0.01413 0.02016 0.02404 Eigenvalues --- 0.02434 0.03560 0.04531 0.05286 0.06037 Eigenvalues --- 0.06187 0.06232 0.07047 0.07126 0.07322 Eigenvalues --- 0.07743 0.07991 0.08002 0.08343 0.08702 Eigenvalues --- 0.09249 0.10458 0.11518 0.14752 0.15111 Eigenvalues --- 0.16042 0.16976 0.22075 0.36482 0.36488 Eigenvalues --- 0.36698 0.36704 0.36709 0.36740 0.36860 Eigenvalues --- 0.36867 0.36885 0.36901 0.44380 0.47959 Eigenvalues --- 0.48945 0.49585 Eigenvectors required to have negative eigenvalues: R9 R8 A19 A12 A6 1 0.63751 -0.57832 -0.11459 -0.11449 0.10472 A25 R2 R12 D1 D39 1 0.10466 0.09827 0.09824 -0.08926 -0.08911 RFO step: Lambda0=1.689208658D-08 Lambda=-4.03120723D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039213 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 -0.00001 -0.00001 2.03308 R2 2.62544 -0.00007 0.00000 -0.00015 -0.00015 2.62529 R3 2.62535 -0.00007 0.00000 -0.00014 -0.00014 2.62521 R4 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03002 R5 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R6 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R7 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03003 R8 3.81845 -0.00005 0.00000 -0.00035 -0.00035 3.81811 R9 3.81831 0.00003 0.00000 -0.00046 -0.00046 3.81785 R10 2.03309 0.00000 0.00000 -0.00001 -0.00001 2.03308 R11 2.62535 -0.00007 0.00000 -0.00014 -0.00014 2.62521 R12 2.62544 -0.00007 0.00000 -0.00015 -0.00015 2.62529 R13 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03003 R14 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R15 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R16 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 2.06260 0.00001 0.00000 0.00025 0.00025 2.06284 A2 2.06258 0.00002 0.00000 0.00026 0.00026 2.06284 A3 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10312 A4 2.07701 -0.00003 0.00000 -0.00012 -0.00012 2.07689 A5 2.07494 0.00001 0.00000 -0.00004 -0.00004 2.07490 A6 1.77761 0.00002 0.00000 0.00002 0.00002 1.77763 A7 1.98636 0.00001 0.00000 0.00017 0.00017 1.98653 A8 1.75514 0.00001 0.00000 0.00020 0.00020 1.75534 A9 1.68336 -0.00003 0.00000 -0.00024 -0.00024 1.68313 A10 2.07511 0.00000 0.00000 -0.00027 -0.00027 2.07485 A11 2.07712 -0.00003 0.00000 -0.00012 -0.00012 2.07700 A12 1.77758 0.00001 0.00000 0.00000 0.00000 1.77758 A13 1.98648 0.00001 0.00000 0.00007 0.00007 1.98655 A14 1.68298 0.00000 0.00000 0.00017 0.00017 1.68315 A15 1.75482 0.00003 0.00000 0.00041 0.00041 1.75523 A16 2.06258 0.00002 0.00000 0.00026 0.00026 2.06284 A17 2.06260 0.00001 0.00000 0.00025 0.00025 2.06284 A18 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10312 A19 1.77757 0.00001 0.00000 0.00000 0.00000 1.77758 A20 1.75480 0.00003 0.00000 0.00042 0.00042 1.75522 A21 1.68299 0.00000 0.00000 0.00017 0.00017 1.68316 A22 2.07713 -0.00003 0.00000 -0.00012 -0.00012 2.07700 A23 2.07511 0.00000 0.00000 -0.00027 -0.00027 2.07484 A24 1.98648 0.00001 0.00000 0.00007 0.00007 1.98655 A25 1.77761 0.00002 0.00000 0.00002 0.00002 1.77763 A26 1.68338 -0.00003 0.00000 -0.00024 -0.00024 1.68313 A27 1.75513 0.00001 0.00000 0.00021 0.00021 1.75533 A28 2.07494 0.00001 0.00000 -0.00004 -0.00004 2.07490 A29 2.07701 -0.00003 0.00000 -0.00012 -0.00012 2.07689 A30 1.98636 0.00001 0.00000 0.00017 0.00017 1.98653 D1 -0.31513 -0.00001 0.00000 -0.00032 -0.00032 -0.31545 D2 -2.87050 -0.00001 0.00000 -0.00040 -0.00040 -2.87090 D3 1.59247 0.00000 0.00000 -0.00011 -0.00011 1.59236 D4 -3.10222 -0.00001 0.00000 -0.00037 -0.00037 -3.10260 D5 0.62559 -0.00001 0.00000 -0.00045 -0.00045 0.62514 D6 -1.19462 0.00000 0.00000 -0.00017 -0.00017 -1.19479 D7 2.87107 -0.00001 0.00000 0.00009 0.00009 2.87117 D8 0.31491 0.00002 0.00000 0.00066 0.00066 0.31557 D9 -1.59232 -0.00001 0.00000 0.00021 0.00021 -1.59211 D10 -0.62501 -0.00001 0.00000 0.00015 0.00015 -0.62487 D11 3.10201 0.00002 0.00000 0.00071 0.00071 3.10272 D12 1.19478 -0.00001 0.00000 0.00026 0.00026 1.19504 D13 0.95881 0.00003 0.00000 0.00046 0.00046 0.95927 D14 -1.15935 0.00002 0.00000 0.00057 0.00057 -1.15878 D15 3.10371 0.00001 0.00000 0.00041 0.00041 3.10413 D16 3.10371 0.00001 0.00000 0.00041 0.00041 3.10413 D17 0.98555 0.00000 0.00000 0.00053 0.00053 0.98608 D18 -1.03457 -0.00001 0.00000 0.00037 0.00037 -1.03420 D19 -1.15935 0.00002 0.00000 0.00057 0.00057 -1.15878 D20 3.00567 0.00001 0.00000 0.00069 0.00069 3.00636 D21 0.98555 0.00000 0.00000 0.00053 0.00053 0.98608 D22 -0.95916 -0.00003 0.00000 -0.00064 -0.00064 -0.95980 D23 -3.10406 -0.00001 0.00000 -0.00066 -0.00066 -3.10472 D24 1.15905 -0.00003 0.00000 -0.00087 -0.00087 1.15818 D25 1.15905 -0.00003 0.00000 -0.00087 -0.00087 1.15819 D26 -0.98584 -0.00001 0.00000 -0.00089 -0.00089 -0.98673 D27 -3.00592 -0.00002 0.00000 -0.00109 -0.00109 -3.00701 D28 -3.10406 -0.00001 0.00000 -0.00066 -0.00066 -3.10472 D29 1.03423 0.00001 0.00000 -0.00069 -0.00069 1.03354 D30 -0.98585 -0.00001 0.00000 -0.00089 -0.00089 -0.98673 D31 -1.59229 -0.00001 0.00000 0.00018 0.00018 -1.59211 D32 0.31492 0.00002 0.00000 0.00064 0.00064 0.31557 D33 2.87109 -0.00001 0.00000 0.00008 0.00008 2.87117 D34 1.19479 -0.00001 0.00000 0.00025 0.00025 1.19504 D35 3.10201 0.00002 0.00000 0.00071 0.00071 3.10272 D36 -0.62501 -0.00001 0.00000 0.00014 0.00014 -0.62487 D37 1.59245 0.00000 0.00000 -0.00009 -0.00009 1.59236 D38 -2.87052 -0.00001 0.00000 -0.00038 -0.00038 -2.87090 D39 -0.31514 -0.00001 0.00000 -0.00031 -0.00031 -0.31544 D40 -1.19464 0.00000 0.00000 -0.00016 -0.00016 -1.19479 D41 0.62559 -0.00001 0.00000 -0.00045 -0.00045 0.62514 D42 -3.10222 -0.00001 0.00000 -0.00037 -0.00037 -3.10259 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001548 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-1.931135D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(2,7) 1.3893 -DE/DX = -0.0001 ! ! R3 R(2,8) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,8) 1.0742 -DE/DX = 0.0 ! ! R5 R(4,8) 1.076 -DE/DX = 0.0 ! ! R6 R(5,7) 1.076 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R8 R(7,16) 2.0206 -DE/DX = 0.0 ! ! R9 R(8,15) 2.0206 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(10,15) 1.3893 -DE/DX = -0.0001 ! ! R12 R(10,16) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,16) 1.0743 -DE/DX = 0.0 ! ! R14 R(12,16) 1.076 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0742 -DE/DX = 0.0 ! ! A1 A(1,2,7) 118.178 -DE/DX = 0.0 ! ! A2 A(1,2,8) 118.177 -DE/DX = 0.0 ! ! A3 A(7,2,8) 120.5293 -DE/DX = 0.0 ! ! A4 A(2,7,5) 119.0037 -DE/DX = 0.0 ! ! A5 A(2,7,6) 118.8854 -DE/DX = 0.0 ! ! A6 A(2,7,16) 101.8497 -DE/DX = 0.0 ! ! A7 A(5,7,6) 113.8099 -DE/DX = 0.0 ! ! A8 A(5,7,16) 100.5621 -DE/DX = 0.0 ! ! A9 A(6,7,16) 96.4497 -DE/DX = 0.0 ! ! A10 A(2,8,3) 118.8953 -DE/DX = 0.0 ! ! A11 A(2,8,4) 119.0104 -DE/DX = 0.0 ! ! A12 A(2,8,15) 101.8478 -DE/DX = 0.0 ! ! A13 A(3,8,4) 113.8168 -DE/DX = 0.0 ! ! A14 A(3,8,15) 96.4276 -DE/DX = 0.0 ! ! A15 A(4,8,15) 100.5435 -DE/DX = 0.0 ! ! A16 A(9,10,15) 118.1771 -DE/DX = 0.0 ! ! A17 A(9,10,16) 118.178 -DE/DX = 0.0 ! ! A18 A(15,10,16) 120.5291 -DE/DX = 0.0 ! ! A19 A(8,15,10) 101.8475 -DE/DX = 0.0 ! ! A20 A(8,15,13) 100.5429 -DE/DX = 0.0 ! ! A21 A(8,15,14) 96.4282 -DE/DX = 0.0 ! ! A22 A(10,15,13) 119.0106 -DE/DX = 0.0 ! ! A23 A(10,15,14) 118.8951 -DE/DX = 0.0 ! ! A24 A(13,15,14) 113.8169 -DE/DX = 0.0 ! ! A25 A(7,16,10) 101.8494 -DE/DX = 0.0 ! ! A26 A(7,16,11) 96.4503 -DE/DX = 0.0 ! ! A27 A(7,16,12) 100.5615 -DE/DX = 0.0 ! ! A28 A(10,16,11) 118.8852 -DE/DX = 0.0 ! ! A29 A(10,16,12) 119.004 -DE/DX = 0.0 ! ! A30 A(11,16,12) 113.8099 -DE/DX = 0.0 ! ! D1 D(1,2,7,5) -18.0556 -DE/DX = 0.0 ! ! D2 D(1,2,7,6) -164.4676 -DE/DX = 0.0 ! ! D3 D(1,2,7,16) 91.2417 -DE/DX = 0.0 ! ! D4 D(8,2,7,5) -177.7442 -DE/DX = 0.0 ! ! D5 D(8,2,7,6) 35.8437 -DE/DX = 0.0 ! ! D6 D(8,2,7,16) -68.4469 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 164.5005 -DE/DX = 0.0 ! ! D8 D(1,2,8,4) 18.0431 -DE/DX = 0.0 ! ! D9 D(1,2,8,15) -91.233 -DE/DX = 0.0 ! ! D10 D(7,2,8,3) -35.8107 -DE/DX = 0.0 ! ! D11 D(7,2,8,4) 177.732 -DE/DX = 0.0 ! ! D12 D(7,2,8,15) 68.4558 -DE/DX = 0.0 ! ! D13 D(2,7,16,10) 54.9358 -DE/DX = 0.0 ! ! D14 D(2,7,16,11) -66.426 -DE/DX = 0.0 ! ! D15 D(2,7,16,12) 177.8296 -DE/DX = 0.0 ! ! D16 D(5,7,16,10) 177.8297 -DE/DX = 0.0 ! ! D17 D(5,7,16,11) 56.4679 -DE/DX = 0.0 ! ! D18 D(5,7,16,12) -59.2765 -DE/DX = 0.0 ! ! D19 D(6,7,16,10) -66.4261 -DE/DX = 0.0 ! ! D20 D(6,7,16,11) 172.2122 -DE/DX = 0.0 ! ! D21 D(6,7,16,12) 56.4678 -DE/DX = 0.0 ! ! D22 D(2,8,15,10) -54.9559 -DE/DX = 0.0 ! ! D23 D(2,8,15,13) -177.8494 -DE/DX = 0.0 ! ! D24 D(2,8,15,14) 66.4088 -DE/DX = 0.0 ! ! D25 D(3,8,15,10) 66.4088 -DE/DX = 0.0 ! ! D26 D(3,8,15,13) -56.4847 -DE/DX = 0.0 ! ! D27 D(3,8,15,14) -172.2265 -DE/DX = 0.0 ! ! D28 D(4,8,15,10) -177.8494 -DE/DX = 0.0 ! ! D29 D(4,8,15,13) 59.2571 -DE/DX = 0.0 ! ! D30 D(4,8,15,14) -56.4848 -DE/DX = 0.0 ! ! D31 D(9,10,15,8) -91.2317 -DE/DX = 0.0 ! ! D32 D(9,10,15,13) 18.0437 -DE/DX = 0.0 ! ! D33 D(9,10,15,14) 164.5013 -DE/DX = 0.0 ! ! D34 D(16,10,15,8) 68.4566 -DE/DX = 0.0 ! ! D35 D(16,10,15,13) 177.7319 -DE/DX = 0.0 ! ! D36 D(16,10,15,14) -35.8104 -DE/DX = 0.0 ! ! D37 D(9,10,16,7) 91.2404 -DE/DX = 0.0 ! ! D38 D(9,10,16,11) -164.4684 -DE/DX = 0.0 ! ! D39 D(9,10,16,12) -18.0561 -DE/DX = 0.0 ! ! D40 D(15,10,16,7) -68.4477 -DE/DX = 0.0 ! ! D41 D(15,10,16,11) 35.8435 -DE/DX = 0.0 ! ! D42 D(15,10,16,12) -177.7442 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.775176 -0.000554 -1.319422 2 6 0 1.405830 -0.000357 -0.308943 3 1 0 0.851583 -1.278850 1.298744 4 1 0 1.295148 -2.126142 -0.227898 5 1 0 1.296478 2.125485 -0.228230 6 1 0 0.852805 1.278738 1.298625 7 6 0 0.982888 1.206189 0.234738 8 6 0 0.982269 -1.206542 0.234935 9 1 0 -1.775248 0.000313 1.319447 10 6 0 -1.405924 0.000293 0.308960 11 1 0 -0.852340 1.279052 -1.298680 12 1 0 -1.295608 2.126084 0.228136 13 1 0 -1.296199 -2.125546 0.228010 14 1 0 -0.852273 -1.278519 -1.298675 15 6 0 -0.982915 -1.206107 -0.234867 16 6 0 -0.982443 1.206620 -0.234787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075864 0.000000 3 H 3.056445 2.127531 0.000000 4 H 2.437206 2.130206 1.801469 0.000000 5 H 2.437190 2.130183 3.757536 4.251627 0.000000 6 H 3.056391 2.127486 2.557588 3.757545 1.801420 7 C 2.121170 1.389325 2.706430 3.378752 1.076004 8 C 2.121116 1.389277 1.074242 1.075998 3.378706 9 H 4.423702 3.573641 2.921802 4.042700 4.043163 10 C 3.573657 2.878848 2.777088 3.479330 3.479654 11 H 2.922612 2.777732 4.024031 4.165768 2.545531 12 H 4.043172 3.479651 4.165357 5.000141 2.631953 13 H 4.042707 3.479326 2.544864 2.631148 5.000140 14 H 2.921833 2.777101 3.106398 2.544886 4.165360 15 C 3.199482 2.676831 2.392204 2.456845 4.036730 16 C 3.199713 2.676965 3.448613 4.036678 2.457201 6 7 8 9 10 6 H 0.000000 7 C 1.074263 0.000000 8 C 2.706439 2.412731 0.000000 9 H 2.922579 3.199694 3.199463 0.000000 10 C 2.777718 2.676960 2.676826 1.075865 0.000000 11 H 3.107010 2.392643 3.449050 3.056391 2.127483 12 H 2.545510 2.457192 4.036727 2.437195 2.130185 13 H 4.165764 4.036674 2.456834 2.437211 2.130208 14 H 4.024030 3.448614 2.392213 3.056445 2.127529 15 C 3.449047 3.147075 2.020560 2.121117 1.389276 16 C 2.392633 2.020639 3.147076 2.121170 1.389324 11 12 13 14 15 11 H 0.000000 12 H 1.801420 0.000000 13 H 3.757537 4.251630 0.000000 14 H 2.557571 3.757528 1.801470 0.000000 15 C 2.706430 3.378705 1.075997 1.074242 0.000000 16 C 1.074263 1.076004 3.378751 2.706421 2.412728 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.804201 -0.000128 1.279520 2 6 0 -1.412418 -0.000041 0.277527 3 1 0 -0.822758 -1.278699 -1.317378 4 1 0 -1.300446 -2.125852 0.199011 5 1 0 -1.300804 2.125775 0.199232 6 1 0 -0.823394 1.278888 -1.317336 7 6 0 -0.977181 1.206395 -0.256612 8 6 0 -0.977113 -1.206336 -0.256749 9 1 0 1.804176 -0.000141 -1.279534 10 6 0 1.412414 -0.000051 -0.277532 11 1 0 0.823418 1.278874 1.317341 12 1 0 1.300812 2.125767 -0.199229 13 1 0 1.300423 -2.125863 -0.199008 14 1 0 0.822763 -1.278696 1.317383 15 6 0 0.977108 -1.206341 0.256752 16 6 0 0.977193 1.206386 0.256615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895879 4.0337391 2.4712376 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03221 -0.95524 -0.87205 Alpha occ. eigenvalues -- -0.76462 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50753 -0.50303 Alpha occ. eigenvalues -- -0.47893 -0.33708 -0.28106 Alpha virt. eigenvalues -- 0.14417 0.20670 0.27998 0.28794 0.30965 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34109 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38815 0.41871 0.53031 0.53980 Alpha virt. eigenvalues -- 0.57308 0.57364 0.87996 0.88832 0.89377 Alpha virt. eigenvalues -- 0.93608 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09163 1.12137 1.14689 1.20028 Alpha virt. eigenvalues -- 1.26116 1.28951 1.29577 1.31539 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40629 1.41959 1.43375 Alpha virt. eigenvalues -- 1.45971 1.48820 1.61274 1.62749 1.67665 Alpha virt. eigenvalues -- 1.77723 1.95825 2.00059 2.28260 2.30779 Alpha virt. eigenvalues -- 2.75354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.468781 0.407694 0.002274 -0.002379 -0.002381 0.002274 2 C 0.407694 5.303592 -0.049686 -0.044481 -0.044486 -0.049703 3 H 0.002274 -0.049686 0.474354 -0.024082 -0.000042 0.001850 4 H -0.002379 -0.044481 -0.024082 0.471768 -0.000062 -0.000042 5 H -0.002381 -0.044486 -0.000042 -0.000062 0.471804 -0.024093 6 H 0.002274 -0.049703 0.001850 -0.000042 -0.024093 0.474403 7 C -0.042396 0.438441 0.000560 0.003382 0.387627 0.397056 8 C -0.042406 0.438518 0.397065 0.387629 0.003383 0.000557 9 H 0.000004 0.000010 0.000398 -0.000016 -0.000016 0.000396 10 C 0.000010 -0.052710 -0.006383 0.001085 0.001084 -0.006373 11 H 0.000396 -0.006373 -0.000005 -0.000011 -0.000562 0.000957 12 H -0.000016 0.001084 -0.000011 0.000000 -0.000291 -0.000562 13 H -0.000016 0.001085 -0.000564 -0.000292 0.000000 -0.000011 14 H 0.000398 -0.006383 0.000959 -0.000564 -0.000011 -0.000005 15 C 0.000218 -0.055798 -0.020998 -0.010558 0.000187 0.000459 16 C 0.000220 -0.055775 0.000460 0.000187 -0.010549 -0.020976 7 8 9 10 11 12 1 H -0.042396 -0.042406 0.000004 0.000010 0.000396 -0.000016 2 C 0.438441 0.438518 0.000010 -0.052710 -0.006373 0.001084 3 H 0.000560 0.397065 0.000398 -0.006383 -0.000005 -0.000011 4 H 0.003382 0.387629 -0.000016 0.001085 -0.000011 0.000000 5 H 0.387627 0.003383 -0.000016 0.001084 -0.000562 -0.000291 6 H 0.397056 0.000557 0.000396 -0.006373 0.000957 -0.000562 7 C 5.372884 -0.112721 0.000220 -0.055776 -0.020975 -0.010550 8 C -0.112721 5.373095 0.000218 -0.055798 0.000460 0.000187 9 H 0.000220 0.000218 0.468782 0.407694 0.002274 -0.002381 10 C -0.055776 -0.055798 0.407694 5.303594 -0.049703 -0.044486 11 H -0.020975 0.000460 0.002274 -0.049703 0.474402 -0.024092 12 H -0.010550 0.000187 -0.002381 -0.044486 -0.024092 0.471803 13 H 0.000187 -0.010558 -0.002379 -0.044481 -0.000042 -0.000062 14 H 0.000460 -0.020997 0.002274 -0.049687 0.001850 -0.000042 15 C -0.018450 0.093247 -0.042406 0.438518 0.000557 0.003383 16 C 0.093425 -0.018450 -0.042396 0.438442 0.397056 0.387627 13 14 15 16 1 H -0.000016 0.000398 0.000218 0.000220 2 C 0.001085 -0.006383 -0.055798 -0.055775 3 H -0.000564 0.000959 -0.020998 0.000460 4 H -0.000292 -0.000564 -0.010558 0.000187 5 H 0.000000 -0.000011 0.000187 -0.010549 6 H -0.000011 -0.000005 0.000459 -0.020976 7 C 0.000187 0.000460 -0.018450 0.093425 8 C -0.010558 -0.020997 0.093247 -0.018450 9 H -0.002379 0.002274 -0.042406 -0.042396 10 C -0.044481 -0.049687 0.438518 0.438442 11 H -0.000042 0.001850 0.000557 0.397056 12 H -0.000062 -0.000042 0.003383 0.387627 13 H 0.471767 -0.024082 0.387629 0.003382 14 H -0.024082 0.474353 0.397065 0.000560 15 C 0.387629 0.397065 5.373094 -0.112723 16 C 0.003382 0.000560 -0.112723 5.372884 Mulliken charges: 1 1 H 0.207324 2 C -0.225030 3 H 0.223850 4 H 0.218436 5 H 0.218408 6 H 0.223811 7 C -0.433375 8 C -0.433426 9 H 0.207324 10 C -0.225030 11 H 0.223811 12 H 0.218409 13 H 0.218437 14 H 0.223850 15 C -0.433425 16 C -0.433374 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.017706 7 C 0.008845 8 C 0.008860 10 C -0.017706 15 C 0.008861 16 C 0.008846 Electronic spatial extent (au): = 569.9527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3779 YY= -35.6384 ZZ= -36.8765 XY= 0.0000 XZ= -2.0245 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4136 YY= 3.3258 ZZ= 2.0878 XY= 0.0000 XZ= -2.0245 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0047 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0044 XXZ= 0.0002 XZZ= 0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6758 YYYY= -308.3089 ZZZZ= -86.4870 XXXY= 0.0002 XXXZ= -13.2324 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -2.6494 ZZZY= 0.0000 XXYY= -111.5107 XXZZ= -73.4632 YYZZ= -68.8253 XXYZ= 0.0000 YYXZ= -4.0258 ZZXY= 0.0000 N-N= 2.317476495009D+02 E-N=-1.001835305799D+03 KE= 2.312258110671D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FTS|RHF|3-21G|C6H10|KWL11|19-Mar-2014 |0||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity||Title Car d Required||0,1|H,1.7751755849,-0.0005543735,-1.3194222814|C,1.4058298 564,-0.000357382,-0.3089432856|H,0.8515829694,-1.278849645,1.298743928 3|H,1.2951484681,-2.1261415385,-0.2278983649|H,1.296477796,2.125485185 8,-0.2282304466|H,0.8528052573,1.2787377067,1.2986249987|C,0.982887725 3,1.2061886908,0.2347380124|C,0.9822690025,-1.2065422548,0.2349351372| H,-1.7752478626,0.0003126674,1.3194474152|C,-1.4059243468,0.000293448, 0.3089600449|H,-0.8523396489,1.2790522557,-1.2986797628|H,-1.295607806 ,2.1260838898,0.2281360298|H,-1.2961994727,-2.1255461541,0.2280102908| H,-0.8522726662,-1.2785186034,-1.2986746085|C,-0.9829151527,-1.2061074 714,-0.2348674494|C,-0.982443234,1.2066200787,-0.2347872883||Version=E M64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=2.423e-009|RMSF=2.230e- 005|Dipole=0.0000016,-0.0002157,-0.0000012|Quadrupole=-4.0892021,2.472 6719,1.6165302,0.0014476,-1.3793369,0.0002903|PG=C01 [X(C6H10)]||@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 04:10:43 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Physicial computational\d\Part d.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,1.7751755849,-0.0005543735,-1.3194222814 C,0,1.4058298564,-0.000357382,-0.3089432856 H,0,0.8515829694,-1.278849645,1.2987439283 H,0,1.2951484681,-2.1261415385,-0.2278983649 H,0,1.296477796,2.1254851858,-0.2282304466 H,0,0.8528052573,1.2787377067,1.2986249987 C,0,0.9828877253,1.2061886908,0.2347380124 C,0,0.9822690025,-1.2065422548,0.2349351372 H,0,-1.7752478626,0.0003126674,1.3194474152 C,0,-1.4059243468,0.000293448,0.3089600449 H,0,-0.8523396489,1.2790522557,-1.2986797628 H,0,-1.295607806,2.1260838898,0.2281360298 H,0,-1.2961994727,-2.1255461541,0.2280102908 H,0,-0.8522726662,-1.2785186034,-1.2986746085 C,0,-0.9829151527,-1.2061074714,-0.2348674494 C,0,-0.982443234,1.2066200787,-0.2347872883 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(2,8) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,8) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(4,8) 1.076 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(7,16) 2.0206 calculate D2E/DX2 analytically ! ! R9 R(8,15) 2.0206 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(10,15) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(10,16) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,16) 1.0743 calculate D2E/DX2 analytically ! ! R14 R(12,16) 1.076 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(1,2,7) 118.178 calculate D2E/DX2 analytically ! ! A2 A(1,2,8) 118.177 calculate D2E/DX2 analytically ! ! A3 A(7,2,8) 120.5293 calculate D2E/DX2 analytically ! ! A4 A(2,7,5) 119.0037 calculate D2E/DX2 analytically ! ! A5 A(2,7,6) 118.8854 calculate D2E/DX2 analytically ! ! A6 A(2,7,16) 101.8497 calculate D2E/DX2 analytically ! ! A7 A(5,7,6) 113.8099 calculate D2E/DX2 analytically ! ! A8 A(5,7,16) 100.5621 calculate D2E/DX2 analytically ! ! A9 A(6,7,16) 96.4497 calculate D2E/DX2 analytically ! ! A10 A(2,8,3) 118.8953 calculate D2E/DX2 analytically ! ! A11 A(2,8,4) 119.0104 calculate D2E/DX2 analytically ! ! A12 A(2,8,15) 101.8478 calculate D2E/DX2 analytically ! ! A13 A(3,8,4) 113.8168 calculate D2E/DX2 analytically ! ! A14 A(3,8,15) 96.4276 calculate D2E/DX2 analytically ! ! A15 A(4,8,15) 100.5435 calculate D2E/DX2 analytically ! ! A16 A(9,10,15) 118.1771 calculate D2E/DX2 analytically ! ! A17 A(9,10,16) 118.178 calculate D2E/DX2 analytically ! ! A18 A(15,10,16) 120.5291 calculate D2E/DX2 analytically ! ! A19 A(8,15,10) 101.8475 calculate D2E/DX2 analytically ! ! A20 A(8,15,13) 100.5429 calculate D2E/DX2 analytically ! ! A21 A(8,15,14) 96.4282 calculate D2E/DX2 analytically ! ! A22 A(10,15,13) 119.0106 calculate D2E/DX2 analytically ! ! A23 A(10,15,14) 118.8951 calculate D2E/DX2 analytically ! ! A24 A(13,15,14) 113.8169 calculate D2E/DX2 analytically ! ! A25 A(7,16,10) 101.8494 calculate D2E/DX2 analytically ! ! A26 A(7,16,11) 96.4503 calculate D2E/DX2 analytically ! ! A27 A(7,16,12) 100.5615 calculate D2E/DX2 analytically ! ! A28 A(10,16,11) 118.8852 calculate D2E/DX2 analytically ! ! A29 A(10,16,12) 119.004 calculate D2E/DX2 analytically ! ! A30 A(11,16,12) 113.8099 calculate D2E/DX2 analytically ! ! D1 D(1,2,7,5) -18.0556 calculate D2E/DX2 analytically ! ! D2 D(1,2,7,6) -164.4676 calculate D2E/DX2 analytically ! ! D3 D(1,2,7,16) 91.2417 calculate D2E/DX2 analytically ! ! D4 D(8,2,7,5) -177.7442 calculate D2E/DX2 analytically ! ! D5 D(8,2,7,6) 35.8437 calculate D2E/DX2 analytically ! ! D6 D(8,2,7,16) -68.4469 calculate D2E/DX2 analytically ! ! D7 D(1,2,8,3) 164.5005 calculate D2E/DX2 analytically ! ! D8 D(1,2,8,4) 18.0431 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,15) -91.233 calculate D2E/DX2 analytically ! ! D10 D(7,2,8,3) -35.8107 calculate D2E/DX2 analytically ! ! D11 D(7,2,8,4) 177.732 calculate D2E/DX2 analytically ! ! D12 D(7,2,8,15) 68.4558 calculate D2E/DX2 analytically ! ! D13 D(2,7,16,10) 54.9358 calculate D2E/DX2 analytically ! ! D14 D(2,7,16,11) -66.426 calculate D2E/DX2 analytically ! ! D15 D(2,7,16,12) 177.8296 calculate D2E/DX2 analytically ! ! D16 D(5,7,16,10) 177.8297 calculate D2E/DX2 analytically ! ! D17 D(5,7,16,11) 56.4679 calculate D2E/DX2 analytically ! ! D18 D(5,7,16,12) -59.2765 calculate D2E/DX2 analytically ! ! D19 D(6,7,16,10) -66.4261 calculate D2E/DX2 analytically ! ! D20 D(6,7,16,11) 172.2122 calculate D2E/DX2 analytically ! ! D21 D(6,7,16,12) 56.4678 calculate D2E/DX2 analytically ! ! D22 D(2,8,15,10) -54.9559 calculate D2E/DX2 analytically ! ! D23 D(2,8,15,13) -177.8494 calculate D2E/DX2 analytically ! ! D24 D(2,8,15,14) 66.4088 calculate D2E/DX2 analytically ! ! D25 D(3,8,15,10) 66.4088 calculate D2E/DX2 analytically ! ! D26 D(3,8,15,13) -56.4847 calculate D2E/DX2 analytically ! ! D27 D(3,8,15,14) -172.2265 calculate D2E/DX2 analytically ! ! D28 D(4,8,15,10) -177.8494 calculate D2E/DX2 analytically ! ! D29 D(4,8,15,13) 59.2571 calculate D2E/DX2 analytically ! ! D30 D(4,8,15,14) -56.4848 calculate D2E/DX2 analytically ! ! D31 D(9,10,15,8) -91.2317 calculate D2E/DX2 analytically ! ! D32 D(9,10,15,13) 18.0437 calculate D2E/DX2 analytically ! ! D33 D(9,10,15,14) 164.5013 calculate D2E/DX2 analytically ! ! D34 D(16,10,15,8) 68.4566 calculate D2E/DX2 analytically ! ! D35 D(16,10,15,13) 177.7319 calculate D2E/DX2 analytically ! ! D36 D(16,10,15,14) -35.8104 calculate D2E/DX2 analytically ! ! D37 D(9,10,16,7) 91.2404 calculate D2E/DX2 analytically ! ! D38 D(9,10,16,11) -164.4684 calculate D2E/DX2 analytically ! ! D39 D(9,10,16,12) -18.0561 calculate D2E/DX2 analytically ! ! D40 D(15,10,16,7) -68.4477 calculate D2E/DX2 analytically ! ! D41 D(15,10,16,11) 35.8435 calculate D2E/DX2 analytically ! ! D42 D(15,10,16,12) -177.7442 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.775176 -0.000554 -1.319422 2 6 0 1.405830 -0.000357 -0.308943 3 1 0 0.851583 -1.278850 1.298744 4 1 0 1.295148 -2.126142 -0.227898 5 1 0 1.296478 2.125485 -0.228230 6 1 0 0.852805 1.278738 1.298625 7 6 0 0.982888 1.206189 0.234738 8 6 0 0.982269 -1.206542 0.234935 9 1 0 -1.775248 0.000313 1.319447 10 6 0 -1.405924 0.000293 0.308960 11 1 0 -0.852340 1.279052 -1.298680 12 1 0 -1.295608 2.126084 0.228136 13 1 0 -1.296199 -2.125546 0.228010 14 1 0 -0.852273 -1.278519 -1.298675 15 6 0 -0.982915 -1.206107 -0.234867 16 6 0 -0.982443 1.206620 -0.234787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075864 0.000000 3 H 3.056445 2.127531 0.000000 4 H 2.437206 2.130206 1.801469 0.000000 5 H 2.437190 2.130183 3.757536 4.251627 0.000000 6 H 3.056391 2.127486 2.557588 3.757545 1.801420 7 C 2.121170 1.389325 2.706430 3.378752 1.076004 8 C 2.121116 1.389277 1.074242 1.075998 3.378706 9 H 4.423702 3.573641 2.921802 4.042700 4.043163 10 C 3.573657 2.878848 2.777088 3.479330 3.479654 11 H 2.922612 2.777732 4.024031 4.165768 2.545531 12 H 4.043172 3.479651 4.165357 5.000141 2.631953 13 H 4.042707 3.479326 2.544864 2.631148 5.000140 14 H 2.921833 2.777101 3.106398 2.544886 4.165360 15 C 3.199482 2.676831 2.392204 2.456845 4.036730 16 C 3.199713 2.676965 3.448613 4.036678 2.457201 6 7 8 9 10 6 H 0.000000 7 C 1.074263 0.000000 8 C 2.706439 2.412731 0.000000 9 H 2.922579 3.199694 3.199463 0.000000 10 C 2.777718 2.676960 2.676826 1.075865 0.000000 11 H 3.107010 2.392643 3.449050 3.056391 2.127483 12 H 2.545510 2.457192 4.036727 2.437195 2.130185 13 H 4.165764 4.036674 2.456834 2.437211 2.130208 14 H 4.024030 3.448614 2.392213 3.056445 2.127529 15 C 3.449047 3.147075 2.020560 2.121117 1.389276 16 C 2.392633 2.020639 3.147076 2.121170 1.389324 11 12 13 14 15 11 H 0.000000 12 H 1.801420 0.000000 13 H 3.757537 4.251630 0.000000 14 H 2.557571 3.757528 1.801470 0.000000 15 C 2.706430 3.378705 1.075997 1.074242 0.000000 16 C 1.074263 1.076004 3.378751 2.706421 2.412728 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.804201 -0.000128 1.279520 2 6 0 -1.412418 -0.000041 0.277527 3 1 0 -0.822758 -1.278699 -1.317378 4 1 0 -1.300446 -2.125852 0.199011 5 1 0 -1.300804 2.125775 0.199232 6 1 0 -0.823394 1.278888 -1.317336 7 6 0 -0.977181 1.206395 -0.256612 8 6 0 -0.977113 -1.206336 -0.256749 9 1 0 1.804176 -0.000141 -1.279534 10 6 0 1.412414 -0.000051 -0.277532 11 1 0 0.823418 1.278874 1.317341 12 1 0 1.300812 2.125767 -0.199229 13 1 0 1.300423 -2.125863 -0.199008 14 1 0 0.822763 -1.278696 1.317383 15 6 0 0.977108 -1.206341 0.256752 16 6 0 0.977193 1.206386 0.256615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895879 4.0337391 2.4712376 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7476495009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Physicial computational\d\Part d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322284 A.U. after 1 cycles NFock= 1 Conv=0.19D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.75D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.54D-10 5.53D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.12D-11 1.94D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.28D-12 4.87D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.90D-14 8.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-02 1.27D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-05 1.58D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-09 7.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-12 4.56D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03221 -0.95524 -0.87205 Alpha occ. eigenvalues -- -0.76462 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50753 -0.50303 Alpha occ. eigenvalues -- -0.47893 -0.33708 -0.28106 Alpha virt. eigenvalues -- 0.14417 0.20670 0.27998 0.28794 0.30965 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34109 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38815 0.41871 0.53031 0.53980 Alpha virt. eigenvalues -- 0.57308 0.57364 0.87996 0.88832 0.89377 Alpha virt. eigenvalues -- 0.93608 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09163 1.12137 1.14689 1.20028 Alpha virt. eigenvalues -- 1.26116 1.28951 1.29577 1.31539 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40629 1.41959 1.43375 Alpha virt. eigenvalues -- 1.45971 1.48820 1.61274 1.62749 1.67665 Alpha virt. eigenvalues -- 1.77723 1.95825 2.00059 2.28260 2.30779 Alpha virt. eigenvalues -- 2.75354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.468781 0.407694 0.002274 -0.002379 -0.002381 0.002274 2 C 0.407694 5.303592 -0.049686 -0.044481 -0.044486 -0.049703 3 H 0.002274 -0.049686 0.474354 -0.024082 -0.000042 0.001850 4 H -0.002379 -0.044481 -0.024082 0.471768 -0.000062 -0.000042 5 H -0.002381 -0.044486 -0.000042 -0.000062 0.471804 -0.024093 6 H 0.002274 -0.049703 0.001850 -0.000042 -0.024093 0.474403 7 C -0.042396 0.438441 0.000560 0.003382 0.387627 0.397056 8 C -0.042406 0.438518 0.397065 0.387629 0.003383 0.000557 9 H 0.000004 0.000010 0.000398 -0.000016 -0.000016 0.000396 10 C 0.000010 -0.052710 -0.006383 0.001085 0.001084 -0.006373 11 H 0.000396 -0.006373 -0.000005 -0.000011 -0.000562 0.000957 12 H -0.000016 0.001084 -0.000011 0.000000 -0.000291 -0.000562 13 H -0.000016 0.001085 -0.000564 -0.000292 0.000000 -0.000011 14 H 0.000398 -0.006383 0.000959 -0.000564 -0.000011 -0.000005 15 C 0.000218 -0.055798 -0.020998 -0.010558 0.000187 0.000459 16 C 0.000220 -0.055775 0.000460 0.000187 -0.010549 -0.020976 7 8 9 10 11 12 1 H -0.042396 -0.042406 0.000004 0.000010 0.000396 -0.000016 2 C 0.438441 0.438518 0.000010 -0.052710 -0.006373 0.001084 3 H 0.000560 0.397065 0.000398 -0.006383 -0.000005 -0.000011 4 H 0.003382 0.387629 -0.000016 0.001085 -0.000011 0.000000 5 H 0.387627 0.003383 -0.000016 0.001084 -0.000562 -0.000291 6 H 0.397056 0.000557 0.000396 -0.006373 0.000957 -0.000562 7 C 5.372884 -0.112721 0.000220 -0.055776 -0.020975 -0.010550 8 C -0.112721 5.373095 0.000218 -0.055798 0.000460 0.000187 9 H 0.000220 0.000218 0.468782 0.407694 0.002274 -0.002381 10 C -0.055776 -0.055798 0.407694 5.303594 -0.049703 -0.044486 11 H -0.020975 0.000460 0.002274 -0.049703 0.474402 -0.024092 12 H -0.010550 0.000187 -0.002381 -0.044486 -0.024092 0.471803 13 H 0.000187 -0.010558 -0.002379 -0.044481 -0.000042 -0.000062 14 H 0.000460 -0.020997 0.002274 -0.049687 0.001850 -0.000042 15 C -0.018450 0.093247 -0.042406 0.438518 0.000557 0.003383 16 C 0.093425 -0.018450 -0.042396 0.438442 0.397056 0.387627 13 14 15 16 1 H -0.000016 0.000398 0.000218 0.000220 2 C 0.001085 -0.006383 -0.055798 -0.055775 3 H -0.000564 0.000959 -0.020998 0.000460 4 H -0.000292 -0.000564 -0.010558 0.000187 5 H 0.000000 -0.000011 0.000187 -0.010549 6 H -0.000011 -0.000005 0.000459 -0.020976 7 C 0.000187 0.000460 -0.018450 0.093425 8 C -0.010558 -0.020997 0.093247 -0.018450 9 H -0.002379 0.002274 -0.042406 -0.042396 10 C -0.044481 -0.049687 0.438518 0.438442 11 H -0.000042 0.001850 0.000557 0.397056 12 H -0.000062 -0.000042 0.003383 0.387627 13 H 0.471767 -0.024082 0.387629 0.003382 14 H -0.024082 0.474353 0.397065 0.000560 15 C 0.387629 0.397065 5.373094 -0.112723 16 C 0.003382 0.000560 -0.112723 5.372884 Mulliken charges: 1 1 H 0.207324 2 C -0.225030 3 H 0.223850 4 H 0.218436 5 H 0.218408 6 H 0.223811 7 C -0.433375 8 C -0.433426 9 H 0.207324 10 C -0.225030 11 H 0.223811 12 H 0.218409 13 H 0.218437 14 H 0.223850 15 C -0.433425 16 C -0.433374 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.017706 7 C 0.008845 8 C 0.008860 10 C -0.017706 15 C 0.008861 16 C 0.008846 APT charges: 1 1 H 0.027392 2 C -0.212450 3 H -0.009692 4 H 0.018024 5 H 0.017970 6 H -0.009739 7 C 0.084291 8 C 0.084204 9 H 0.027393 10 C -0.212453 11 H -0.009739 12 H 0.017971 13 H 0.018024 14 H -0.009692 15 C 0.084204 16 C 0.084292 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.185058 7 C 0.092521 8 C 0.092535 10 C -0.185060 15 C 0.092537 16 C 0.092524 Electronic spatial extent (au): = 569.9527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3779 YY= -35.6384 ZZ= -36.8765 XY= 0.0000 XZ= -2.0245 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4136 YY= 3.3258 ZZ= 2.0878 XY= 0.0000 XZ= -2.0245 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0047 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0044 XXZ= 0.0002 XZZ= 0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6758 YYYY= -308.3089 ZZZZ= -86.4870 XXXY= 0.0002 XXXZ= -13.2324 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -2.6494 ZZZY= 0.0000 XXYY= -111.5107 XXZZ= -73.4632 YYZZ= -68.8253 XXYZ= 0.0000 YYXZ= -4.0258 ZZXY= 0.0000 N-N= 2.317476495009D+02 E-N=-1.001835305786D+03 KE= 2.312258110625D+02 Exact polarizability: 64.157 0.000 70.956 -5.796 0.000 49.767 Approx polarizability: 63.859 0.000 69.207 -7.390 0.000 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8731 -0.0005 -0.0001 0.0003 0.5560 5.5385 Low frequencies --- 8.2496 209.6239 395.9590 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0427208 2.5531381 0.4529995 Diagonal vibrational hyperpolarizability: -0.0005984 0.0168470 0.0002150 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8731 209.6239 395.9590 Red. masses -- 9.8843 2.2191 6.7699 Frc consts -- 3.8955 0.0575 0.6254 IR Inten -- 5.8371 1.5754 0.0000 Raman Activ -- 0.0000 0.0000 16.9490 Depolar (P) -- 0.1739 0.7498 0.3833 Depolar (U) -- 0.2963 0.8570 0.5542 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 2 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 3 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 4 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 5 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 6 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 7 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 8 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 9 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 10 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 11 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 12 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 13 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 14 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 15 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 16 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 4 5 6 A A A Frequencies -- 419.1954 421.9298 496.9293 Red. masses -- 4.3764 1.9981 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0008 6.3644 0.0000 Raman Activ -- 17.2275 0.0023 3.8873 Depolar (P) -- 0.7500 0.7500 0.5425 Depolar (U) -- 0.8571 0.8571 0.7034 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 3 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 4 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 5 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 6 1 -0.26 0.22 -0.05 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 7 6 -0.20 0.17 -0.04 -0.04 -0.05 -0.06 0.00 -0.09 -0.06 8 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 9 1 0.01 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 10 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 11 1 -0.26 -0.22 -0.05 -0.18 0.24 -0.09 -0.02 -0.36 0.08 12 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 13 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 14 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 15 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 16 6 -0.20 -0.17 -0.04 -0.04 0.05 -0.06 0.00 -0.09 0.06 7 8 9 A A A Frequencies -- 527.9506 574.7280 876.2055 Red. masses -- 1.5775 2.6359 1.6032 Frc consts -- 0.2591 0.5130 0.7252 IR Inten -- 1.2937 0.0000 171.6278 Raman Activ -- 0.0000 36.1936 0.0002 Depolar (P) -- 0.7490 0.7495 0.7230 Depolar (U) -- 0.8565 0.8568 0.8393 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 2 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 3 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 4 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 5 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 6 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 7 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 8 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 9 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 10 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 11 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 12 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 13 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 14 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 15 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 16 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 10 11 12 A A A Frequencies -- 876.6271 905.3441 909.6460 Red. masses -- 1.3916 1.1817 1.1447 Frc consts -- 0.6301 0.5707 0.5581 IR Inten -- 0.0040 30.1198 0.0003 Raman Activ -- 9.7563 0.0000 0.7359 Depolar (P) -- 0.7226 0.6014 0.7500 Depolar (U) -- 0.8389 0.7511 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 2 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 3 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 4 1 0.31 0.02 0.16 -0.42 0.02 -0.17 0.21 0.11 0.25 5 1 0.31 -0.02 0.16 0.42 0.02 0.17 -0.21 0.11 -0.25 6 1 -0.14 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 7 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 8 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 9 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 10 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 11 1 0.14 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 12 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.25 13 1 -0.31 0.02 -0.16 0.42 0.02 0.17 0.21 -0.11 0.25 14 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 15 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 16 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 13 14 15 A A A Frequencies -- 1019.1016 1087.1263 1097.1626 Red. masses -- 1.2973 1.9483 1.2743 Frc consts -- 0.7938 1.3566 0.9038 IR Inten -- 3.5067 0.0000 38.3824 Raman Activ -- 0.0000 36.3572 0.0001 Depolar (P) -- 0.1692 0.1277 0.7494 Depolar (U) -- 0.2895 0.2265 0.8568 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 3 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.24 0.08 0.05 4 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 5 1 0.02 -0.15 0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 6 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.25 -0.08 0.05 7 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 8 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 9 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 10 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 11 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 12 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 13 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 14 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.24 -0.08 0.05 15 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 16 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 16 17 18 A A A Frequencies -- 1107.3925 1135.2334 1137.1972 Red. masses -- 1.0525 1.7013 1.0261 Frc consts -- 0.7604 1.2918 0.7818 IR Inten -- 0.0007 4.3510 2.7749 Raman Activ -- 3.5526 0.0000 0.0000 Depolar (P) -- 0.7500 0.7495 0.0545 Depolar (U) -- 0.8571 0.8568 0.1034 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 2 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 3 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 4 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 5 1 0.26 0.16 -0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 6 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 7 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 8 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 9 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 10 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 11 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 12 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 13 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 14 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 15 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 16 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 19 20 21 A A A Frequencies -- 1164.8964 1221.8730 1247.3464 Red. masses -- 1.2568 1.1709 1.2330 Frc consts -- 1.0048 1.0299 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9754 12.5733 7.7178 Depolar (P) -- 0.6646 0.0864 0.7500 Depolar (U) -- 0.7985 0.1591 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 2 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 3 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 4 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 5 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 6 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 7 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 8 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 9 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 10 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 11 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 12 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 13 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 14 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 15 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 16 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 22 23 24 A A A Frequencies -- 1267.0972 1367.9266 1391.3924 Red. masses -- 1.3421 1.4600 1.8716 Frc consts -- 1.2696 1.6096 2.1348 IR Inten -- 6.2172 2.9444 0.0000 Raman Activ -- 0.0000 0.0000 23.8442 Depolar (P) -- 0.7185 0.7313 0.2108 Depolar (U) -- 0.8362 0.8448 0.3483 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 2 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 3 1 0.40 -0.08 0.07 0.19 -0.19 -0.02 -0.19 0.39 0.03 4 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 5 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 6 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 7 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 8 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 9 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 10 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 11 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 12 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 13 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 14 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 15 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 16 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 25 26 27 A A A Frequencies -- 1411.9974 1414.2550 1575.2834 Red. masses -- 1.3657 1.9615 1.4005 Frc consts -- 1.6043 2.3115 2.0476 IR Inten -- 0.0001 1.1718 4.9003 Raman Activ -- 26.1168 0.0014 0.0000 Depolar (P) -- 0.7500 0.7500 0.2615 Depolar (U) -- 0.8571 0.8571 0.4146 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 0.50 0.00 2 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 -0.12 0.00 3 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 0.14 -0.03 4 1 0.04 0.03 0.06 -0.21 0.09 0.01 -0.12 0.19 0.21 5 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 0.12 0.19 -0.21 6 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 0.14 0.03 7 6 0.03 0.05 -0.05 0.04 0.03 -0.08 -0.02 0.01 0.02 8 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 0.02 0.01 -0.02 9 1 0.00 0.62 0.00 -0.03 -0.01 0.17 0.00 0.50 0.00 10 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 -0.12 0.00 11 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 0.14 -0.03 12 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 -0.12 0.19 0.21 13 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 0.12 0.19 -0.21 14 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 0.14 0.03 15 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 -0.02 0.01 0.02 16 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 0.02 0.01 -0.02 28 29 30 A A A Frequencies -- 1605.9918 1677.7113 1679.4408 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1993 11.4841 Raman Activ -- 18.2969 0.0001 0.0000 Depolar (P) -- 0.7500 0.6326 0.7497 Depolar (U) -- 0.8571 0.7749 0.8569 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 2 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 3 1 0.08 0.26 -0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 4 1 -0.07 0.19 0.29 0.01 0.08 0.29 -0.07 0.15 0.32 5 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 6 1 -0.08 0.26 0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 7 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 8 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 9 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 10 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 11 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 12 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.15 0.32 13 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 14 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 15 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 16 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 31 32 33 A A A Frequencies -- 1680.7142 1731.9518 3299.1003 Red. masses -- 1.2185 2.5154 1.0604 Frc consts -- 2.0279 4.4456 6.8003 IR Inten -- 0.0000 0.0000 18.8642 Raman Activ -- 18.7707 3.3411 0.3620 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 0.26 2 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 3 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.23 4 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.10 0.29 -0.15 5 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.12 -0.35 -0.18 6 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.28 7 6 0.01 0.06 -0.03 0.02 0.11 -0.03 -0.01 0.03 -0.01 8 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 9 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 10 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 11 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.05 0.01 0.28 12 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.12 0.35 -0.18 13 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.10 -0.29 -0.15 14 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.23 15 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 16 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 -0.01 -0.03 -0.01 34 35 36 A A A Frequencies -- 3299.6098 3303.8924 3305.9769 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7924 6.8395 6.8071 IR Inten -- 0.1378 0.0182 42.1389 Raman Activ -- 48.2619 148.3988 0.0541 Depolar (P) -- 0.7500 0.2707 0.4133 Depolar (U) -- 0.8571 0.4261 0.5849 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 -0.02 -0.14 0.00 0.36 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 3 1 0.06 -0.01 -0.34 -0.04 0.01 0.22 -0.06 0.02 0.34 4 1 -0.12 -0.35 0.18 0.10 0.29 -0.15 0.11 0.32 -0.17 5 1 0.10 -0.29 -0.15 0.10 -0.30 -0.16 -0.11 0.30 0.16 6 1 -0.05 -0.01 0.30 -0.04 -0.01 0.24 0.05 0.02 -0.33 7 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 8 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 9 1 0.01 0.00 -0.02 0.14 0.00 -0.36 0.00 0.00 -0.01 10 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 11 1 -0.05 0.01 0.30 0.04 -0.01 -0.24 -0.05 0.02 0.33 12 1 0.10 0.29 -0.15 -0.10 -0.30 0.16 0.11 0.30 -0.16 13 1 -0.12 0.35 0.18 -0.10 0.29 0.15 -0.11 0.32 0.17 14 1 0.06 0.01 -0.34 0.04 0.01 -0.22 0.06 0.02 -0.34 15 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 16 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 37 38 39 A A A Frequencies -- 3316.7322 3319.3284 3372.3714 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0498 7.0339 7.4687 IR Inten -- 26.6160 0.0004 6.2299 Raman Activ -- 0.0003 320.7238 0.0259 Depolar (P) -- 0.6554 0.1408 0.6008 Depolar (U) -- 0.7918 0.2469 0.7506 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 2 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 3 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 -0.06 0.03 0.36 4 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 5 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 6 1 0.04 0.01 -0.21 0.04 0.02 -0.26 0.06 0.03 -0.36 7 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 8 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 9 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 10 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 11 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 -0.06 0.03 0.36 12 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 13 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 14 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 0.06 0.03 -0.36 15 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 16 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 40 41 42 A A A Frequencies -- 3377.9935 3378.3729 3382.8877 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4933 7.4883 7.4990 IR Inten -- 0.0010 0.0141 43.3015 Raman Activ -- 124.7559 93.3561 0.0281 Depolar (P) -- 0.6437 0.7500 0.7500 Depolar (U) -- 0.7832 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.00 0.16 0.00 0.00 0.00 0.06 0.00 -0.16 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 -0.06 0.03 0.35 0.06 -0.03 -0.37 0.06 -0.03 -0.37 4 1 -0.10 -0.29 0.14 0.09 0.27 -0.13 0.09 0.27 -0.13 5 1 -0.09 0.28 0.14 -0.10 0.28 0.14 0.09 -0.26 -0.13 6 1 -0.06 -0.03 0.34 -0.06 -0.03 0.38 0.06 0.03 -0.36 7 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 8 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 9 1 0.06 0.00 -0.16 0.00 0.00 0.00 0.06 0.00 -0.16 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 11 1 0.06 -0.03 -0.34 -0.06 0.03 0.38 0.06 -0.03 -0.36 12 1 0.09 0.28 -0.14 -0.10 -0.28 0.14 0.09 0.26 -0.13 13 1 0.10 -0.29 -0.14 0.09 -0.27 -0.13 0.09 -0.27 -0.13 14 1 0.06 0.03 -0.35 0.06 0.03 -0.37 0.06 0.03 -0.37 15 6 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 16 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.22511 447.41149 730.29853 X 0.99990 0.00000 -0.01383 Y 0.00000 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22027 0.19359 0.11860 Rotational constants (GHZ): 4.58959 4.03374 2.47124 1 imaginary frequencies ignored. Zero-point vibrational energy 400698.1 (Joules/Mol) 95.76915 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.60 569.70 603.13 607.06 714.97 (Kelvin) 759.60 826.90 1260.66 1261.27 1302.59 1308.78 1466.26 1564.13 1578.57 1593.29 1633.35 1636.17 1676.02 1758.00 1794.65 1823.07 1968.14 2001.90 2031.55 2034.80 2266.48 2310.66 2413.85 2416.34 2418.17 2491.89 4746.66 4747.40 4753.56 4756.56 4772.03 4775.77 4852.08 4860.17 4860.72 4867.21 Zero-point correction= 0.152618 (Hartree/Particle) Thermal correction to Energy= 0.157978 Thermal correction to Enthalpy= 0.158922 Thermal correction to Gibbs Free Energy= 0.124112 Sum of electronic and zero-point Energies= -231.466704 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495211 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.888 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.817879D-57 -57.087311 -131.448391 Total V=0 0.129384D+14 13.111880 30.191220 Vib (Bot) 0.218083D-69 -69.661379 -160.401253 Vib (Bot) 1 0.947631D+00 -0.023361 -0.053790 Vib (Bot) 2 0.451466D+00 -0.345375 -0.795256 Vib (Bot) 3 0.419130D+00 -0.377651 -0.869574 Vib (Bot) 4 0.415543D+00 -0.381384 -0.878168 Vib (Bot) 5 0.331638D+00 -0.479336 -1.103712 Vib (Bot) 6 0.303502D+00 -0.517838 -1.192367 Vib (Bot) 7 0.266536D+00 -0.574243 -1.322244 Vib (V=0) 0.344994D+01 0.537812 1.238358 Vib (V=0) 1 0.157145D+01 0.196301 0.451999 Vib (V=0) 2 0.117366D+01 0.069543 0.160129 Vib (V=0) 3 0.115243D+01 0.061616 0.141876 Vib (V=0) 4 0.115014D+01 0.060749 0.139880 Vib (V=0) 5 0.109999D+01 0.041387 0.095298 Vib (V=0) 6 0.108490D+01 0.035392 0.081492 Vib (V=0) 7 0.106661D+01 0.028004 0.064481 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128313D+06 5.108271 11.762228 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006979 0.000000291 0.000000391 2 6 0.000020661 -0.000007359 -0.000028151 3 1 0.000012226 0.000027411 -0.000000782 4 1 0.000033992 0.000016005 0.000007689 5 1 0.000012998 -0.000014512 -0.000000813 6 1 -0.000027034 -0.000026126 -0.000014253 7 6 -0.000034124 -0.000045656 0.000002192 8 6 -0.000020992 0.000050016 -0.000000536 9 1 0.000006525 0.000000252 -0.000000687 10 6 -0.000020918 -0.000007449 0.000028524 11 1 0.000027433 -0.000025903 0.000014325 12 1 -0.000013504 -0.000014510 0.000000896 13 1 -0.000034594 0.000016028 -0.000007666 14 1 -0.000011885 0.000027125 0.000000838 15 6 0.000021610 0.000049803 0.000000443 16 6 0.000034585 -0.000045418 -0.000002410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050016 RMS 0.000022296 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073769 RMS 0.000022331 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07445 0.00546 0.01087 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04510 0.04663 Eigenvalues --- 0.04986 0.05229 0.06163 0.06299 0.06409 Eigenvalues --- 0.06665 0.06713 0.06837 0.07152 0.08320 Eigenvalues --- 0.08361 0.08699 0.10405 0.12717 0.13935 Eigenvalues --- 0.16257 0.17251 0.18075 0.36647 0.38830 Eigenvalues --- 0.38925 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39638 0.39715 0.39819 0.39822 0.47151 Eigenvalues --- 0.51463 0.54385 Eigenvectors required to have negative eigenvalues: R8 R9 R2 R12 R3 1 -0.55176 0.55157 0.14751 0.14751 -0.14747 R11 D35 D11 D42 D4 1 -0.14747 -0.11267 -0.11267 -0.11260 -0.11260 Angle between quadratic step and forces= 64.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043340 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R2 2.62544 -0.00007 0.00000 -0.00011 -0.00011 2.62534 R3 2.62535 -0.00007 0.00000 -0.00002 -0.00002 2.62534 R4 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R5 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R6 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R7 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R8 3.81845 -0.00005 0.00000 -0.00039 -0.00039 3.81806 R9 3.81831 0.00003 0.00000 -0.00024 -0.00024 3.81806 R10 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R11 2.62535 -0.00007 0.00000 -0.00001 -0.00001 2.62534 R12 2.62544 -0.00007 0.00000 -0.00011 -0.00011 2.62534 R13 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R14 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R15 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.06260 0.00001 0.00000 0.00023 0.00023 2.06283 A2 2.06258 0.00002 0.00000 0.00025 0.00025 2.06283 A3 2.10363 -0.00004 0.00000 -0.00049 -0.00049 2.10314 A4 2.07701 -0.00003 0.00000 0.00007 0.00007 2.07708 A5 2.07494 0.00001 0.00000 -0.00020 -0.00020 2.07474 A6 1.77761 0.00002 0.00000 0.00001 0.00001 1.77762 A7 1.98636 0.00001 0.00000 0.00016 0.00016 1.98651 A8 1.75514 0.00001 0.00000 0.00014 0.00014 1.75528 A9 1.68336 -0.00003 0.00000 -0.00020 -0.00020 1.68316 A10 2.07511 0.00000 0.00000 -0.00037 -0.00037 2.07474 A11 2.07712 -0.00003 0.00000 -0.00005 -0.00005 2.07707 A12 1.77758 0.00001 0.00000 0.00004 0.00004 1.77762 A13 1.98648 0.00001 0.00000 0.00003 0.00003 1.98651 A14 1.68298 0.00000 0.00000 0.00018 0.00018 1.68316 A15 1.75482 0.00003 0.00000 0.00047 0.00047 1.75528 A16 2.06258 0.00002 0.00000 0.00025 0.00025 2.06283 A17 2.06260 0.00001 0.00000 0.00023 0.00023 2.06283 A18 2.10363 -0.00004 0.00000 -0.00049 -0.00049 2.10314 A19 1.77757 0.00001 0.00000 0.00005 0.00005 1.77762 A20 1.75480 0.00003 0.00000 0.00048 0.00048 1.75528 A21 1.68299 0.00000 0.00000 0.00017 0.00017 1.68316 A22 2.07713 -0.00003 0.00000 -0.00005 -0.00005 2.07707 A23 2.07511 0.00000 0.00000 -0.00037 -0.00037 2.07474 A24 1.98648 0.00001 0.00000 0.00003 0.00003 1.98651 A25 1.77761 0.00002 0.00000 0.00001 0.00001 1.77762 A26 1.68338 -0.00003 0.00000 -0.00022 -0.00022 1.68316 A27 1.75513 0.00001 0.00000 0.00015 0.00015 1.75528 A28 2.07494 0.00001 0.00000 -0.00019 -0.00019 2.07474 A29 2.07701 -0.00003 0.00000 0.00006 0.00006 2.07708 A30 1.98636 0.00001 0.00000 0.00015 0.00015 1.98651 D1 -0.31513 -0.00001 0.00000 -0.00044 -0.00044 -0.31556 D2 -2.87050 -0.00001 0.00000 -0.00053 -0.00053 -2.87103 D3 1.59247 0.00000 0.00000 -0.00022 -0.00022 1.59224 D4 -3.10222 -0.00001 0.00000 -0.00046 -0.00046 -3.10268 D5 0.62559 -0.00001 0.00000 -0.00056 -0.00056 0.62503 D6 -1.19462 0.00000 0.00000 -0.00025 -0.00025 -1.19487 D7 2.87107 -0.00001 0.00000 -0.00004 -0.00004 2.87103 D8 0.31491 0.00002 0.00000 0.00065 0.00065 0.31556 D9 -1.59232 -0.00001 0.00000 0.00007 0.00007 -1.59224 D10 -0.62501 -0.00001 0.00000 -0.00002 -0.00002 -0.62503 D11 3.10201 0.00002 0.00000 0.00068 0.00068 3.10268 D12 1.19478 -0.00001 0.00000 0.00010 0.00010 1.19487 D13 0.95881 0.00003 0.00000 0.00069 0.00069 0.95950 D14 -1.15935 0.00002 0.00000 0.00096 0.00096 -1.15839 D15 3.10371 0.00001 0.00000 0.00082 0.00082 3.10454 D16 3.10371 0.00001 0.00000 0.00082 0.00082 3.10453 D17 0.98555 0.00000 0.00000 0.00109 0.00109 0.98664 D18 -1.03457 -0.00001 0.00000 0.00095 0.00095 -1.03362 D19 -1.15935 0.00002 0.00000 0.00096 0.00096 -1.15839 D20 3.00567 0.00001 0.00000 0.00123 0.00123 3.00690 D21 0.98555 0.00000 0.00000 0.00109 0.00109 0.98664 D22 -0.95916 -0.00003 0.00000 -0.00034 -0.00034 -0.95950 D23 -3.10406 -0.00001 0.00000 -0.00048 -0.00048 -3.10453 D24 1.15905 -0.00003 0.00000 -0.00066 -0.00066 1.15839 D25 1.15905 -0.00003 0.00000 -0.00066 -0.00066 1.15839 D26 -0.98584 -0.00001 0.00000 -0.00080 -0.00080 -0.98664 D27 -3.00592 -0.00002 0.00000 -0.00098 -0.00098 -3.00690 D28 -3.10406 -0.00001 0.00000 -0.00048 -0.00048 -3.10453 D29 1.03423 0.00001 0.00000 -0.00061 -0.00061 1.03362 D30 -0.98585 -0.00001 0.00000 -0.00080 -0.00080 -0.98664 D31 -1.59229 -0.00001 0.00000 0.00005 0.00005 -1.59224 D32 0.31492 0.00002 0.00000 0.00064 0.00064 0.31556 D33 2.87109 -0.00001 0.00000 -0.00006 -0.00006 2.87103 D34 1.19479 -0.00001 0.00000 0.00008 0.00008 1.19487 D35 3.10201 0.00002 0.00000 0.00068 0.00068 3.10268 D36 -0.62501 -0.00001 0.00000 -0.00002 -0.00002 -0.62503 D37 1.59245 0.00000 0.00000 -0.00020 -0.00020 1.59224 D38 -2.87052 -0.00001 0.00000 -0.00052 -0.00052 -2.87103 D39 -0.31514 -0.00001 0.00000 -0.00043 -0.00043 -0.31556 D40 -1.19464 0.00000 0.00000 -0.00024 -0.00024 -1.19487 D41 0.62559 -0.00001 0.00000 -0.00056 -0.00056 0.62503 D42 -3.10222 -0.00001 0.00000 -0.00046 -0.00046 -3.10268 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001673 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-1.937914D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(2,7) 1.3893 -DE/DX = -0.0001 ! ! R3 R(2,8) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,8) 1.0742 -DE/DX = 0.0 ! ! R5 R(4,8) 1.076 -DE/DX = 0.0 ! ! R6 R(5,7) 1.076 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R8 R(7,16) 2.0206 -DE/DX = 0.0 ! ! R9 R(8,15) 2.0206 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(10,15) 1.3893 -DE/DX = -0.0001 ! ! R12 R(10,16) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,16) 1.0743 -DE/DX = 0.0 ! ! R14 R(12,16) 1.076 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0742 -DE/DX = 0.0 ! ! A1 A(1,2,7) 118.178 -DE/DX = 0.0 ! ! A2 A(1,2,8) 118.177 -DE/DX = 0.0 ! ! A3 A(7,2,8) 120.5293 -DE/DX = 0.0 ! ! A4 A(2,7,5) 119.0037 -DE/DX = 0.0 ! ! A5 A(2,7,6) 118.8854 -DE/DX = 0.0 ! ! A6 A(2,7,16) 101.8497 -DE/DX = 0.0 ! ! A7 A(5,7,6) 113.8099 -DE/DX = 0.0 ! ! A8 A(5,7,16) 100.5621 -DE/DX = 0.0 ! ! A9 A(6,7,16) 96.4497 -DE/DX = 0.0 ! ! A10 A(2,8,3) 118.8953 -DE/DX = 0.0 ! ! A11 A(2,8,4) 119.0104 -DE/DX = 0.0 ! ! A12 A(2,8,15) 101.8478 -DE/DX = 0.0 ! ! A13 A(3,8,4) 113.8168 -DE/DX = 0.0 ! ! A14 A(3,8,15) 96.4276 -DE/DX = 0.0 ! ! A15 A(4,8,15) 100.5435 -DE/DX = 0.0 ! ! A16 A(9,10,15) 118.1771 -DE/DX = 0.0 ! ! A17 A(9,10,16) 118.178 -DE/DX = 0.0 ! ! A18 A(15,10,16) 120.5291 -DE/DX = 0.0 ! ! A19 A(8,15,10) 101.8475 -DE/DX = 0.0 ! ! A20 A(8,15,13) 100.5429 -DE/DX = 0.0 ! ! A21 A(8,15,14) 96.4282 -DE/DX = 0.0 ! ! A22 A(10,15,13) 119.0106 -DE/DX = 0.0 ! ! A23 A(10,15,14) 118.8951 -DE/DX = 0.0 ! ! A24 A(13,15,14) 113.8169 -DE/DX = 0.0 ! ! A25 A(7,16,10) 101.8494 -DE/DX = 0.0 ! ! A26 A(7,16,11) 96.4503 -DE/DX = 0.0 ! ! A27 A(7,16,12) 100.5615 -DE/DX = 0.0 ! ! A28 A(10,16,11) 118.8852 -DE/DX = 0.0 ! ! A29 A(10,16,12) 119.004 -DE/DX = 0.0 ! ! A30 A(11,16,12) 113.8099 -DE/DX = 0.0 ! ! D1 D(1,2,7,5) -18.0556 -DE/DX = 0.0 ! ! D2 D(1,2,7,6) -164.4676 -DE/DX = 0.0 ! ! D3 D(1,2,7,16) 91.2417 -DE/DX = 0.0 ! ! D4 D(8,2,7,5) -177.7442 -DE/DX = 0.0 ! ! D5 D(8,2,7,6) 35.8437 -DE/DX = 0.0 ! ! D6 D(8,2,7,16) -68.4469 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 164.5005 -DE/DX = 0.0 ! ! D8 D(1,2,8,4) 18.0431 -DE/DX = 0.0 ! ! D9 D(1,2,8,15) -91.233 -DE/DX = 0.0 ! ! D10 D(7,2,8,3) -35.8107 -DE/DX = 0.0 ! ! D11 D(7,2,8,4) 177.732 -DE/DX = 0.0 ! ! D12 D(7,2,8,15) 68.4558 -DE/DX = 0.0 ! ! D13 D(2,7,16,10) 54.9358 -DE/DX = 0.0 ! ! D14 D(2,7,16,11) -66.426 -DE/DX = 0.0 ! ! D15 D(2,7,16,12) 177.8296 -DE/DX = 0.0 ! ! D16 D(5,7,16,10) 177.8297 -DE/DX = 0.0 ! ! D17 D(5,7,16,11) 56.4679 -DE/DX = 0.0 ! ! D18 D(5,7,16,12) -59.2765 -DE/DX = 0.0 ! ! D19 D(6,7,16,10) -66.4261 -DE/DX = 0.0 ! ! D20 D(6,7,16,11) 172.2122 -DE/DX = 0.0 ! ! D21 D(6,7,16,12) 56.4678 -DE/DX = 0.0 ! ! D22 D(2,8,15,10) -54.9559 -DE/DX = 0.0 ! ! D23 D(2,8,15,13) -177.8494 -DE/DX = 0.0 ! ! D24 D(2,8,15,14) 66.4088 -DE/DX = 0.0 ! ! D25 D(3,8,15,10) 66.4088 -DE/DX = 0.0 ! ! D26 D(3,8,15,13) -56.4847 -DE/DX = 0.0 ! ! D27 D(3,8,15,14) -172.2265 -DE/DX = 0.0 ! ! D28 D(4,8,15,10) -177.8494 -DE/DX = 0.0 ! ! D29 D(4,8,15,13) 59.2571 -DE/DX = 0.0 ! ! D30 D(4,8,15,14) -56.4848 -DE/DX = 0.0 ! ! D31 D(9,10,15,8) -91.2317 -DE/DX = 0.0 ! ! D32 D(9,10,15,13) 18.0437 -DE/DX = 0.0 ! ! D33 D(9,10,15,14) 164.5013 -DE/DX = 0.0 ! ! D34 D(16,10,15,8) 68.4566 -DE/DX = 0.0 ! ! D35 D(16,10,15,13) 177.7319 -DE/DX = 0.0 ! ! D36 D(16,10,15,14) -35.8104 -DE/DX = 0.0 ! ! D37 D(9,10,16,7) 91.2404 -DE/DX = 0.0 ! ! D38 D(9,10,16,11) -164.4684 -DE/DX = 0.0 ! ! D39 D(9,10,16,12) -18.0561 -DE/DX = 0.0 ! ! D40 D(15,10,16,7) -68.4477 -DE/DX = 0.0 ! ! D41 D(15,10,16,11) 35.8435 -DE/DX = 0.0 ! ! D42 D(15,10,16,12) -177.7442 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP66|Freq|RHF|3-21G|C6H10|KWL11|19-Mar-201 4|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||T itle Card Required||0,1|H,1.7751755849,-0.0005543735,-1.3194222814|C,1 .4058298564,-0.000357382,-0.3089432856|H,0.8515829694,-1.278849645,1.2 987439283|H,1.2951484681,-2.1261415385,-0.2278983649|H,1.296477796,2.1 254851858,-0.2282304466|H,0.8528052573,1.2787377067,1.2986249987|C,0.9 828877253,1.2061886908,0.2347380124|C,0.9822690025,-1.2065422548,0.234 9351372|H,-1.7752478626,0.0003126674,1.3194474152|C,-1.4059243468,0.00 0293448,0.3089600449|H,-0.8523396489,1.2790522557,-1.2986797628|H,-1.2 95607806,2.1260838898,0.2281360298|H,-1.2961994727,-2.1255461541,0.228 0102908|H,-0.8522726662,-1.2785186034,-1.2986746085|C,-0.9829151527,-1 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Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 04:10:55 2014.